text:
= {4},
pages = {279--289},
title = {{Batteries and fuel cells for emerging electric vehicle markets}},
url = {http://www.nature.com/articles/s41560-018-0108-1},
volume = {3},
year = {2018}
}
@article{Das2017,
abstract = {Despite several reports on the surface phase transformations from a layered to a disordered spinel and a rock-salt structure at the surface of the Ni-rich cathodes, the precise structures and compositions of these surface phases are unknown. The phenomenon, in itself, is complex and involves the participation of several contributing factors. Of these factors, transition metal (TM) ion migration toward the interior of the particle and hence formation of TM-densified surface layers, triggered by oxygen loss, is thermodynamically probable. Here, we simulate the thermodynamic phase equilibria as a function of TM ion content in the cathode material in the context of lithium nickel oxides, using a combined approach of first-principles density functional calculations, the cluster expansion method, and grand canonical Monte Carlo simulations. We developed a unified lattice Hamiltonian that accommodates not only rock-salt like structures but also topologically different spinel-like structures. Also, our model prov...},
author = {Das, Hena and Urban, Alexander and Huang, Wenxuan and Ceder, Gerbrand},
doi = {10.1021/acs.chemmater.7b02546},
file = {:Users/matt/references/Das et al. - 2017 - First-Principles Simulation of the (Li-Ni-Vacancy)O Phase Diagram and Its Relevance for the Surface Phases in Ni-Ric.pdf:pdf},
issn = {15205002},
journal = {Chemistry of Materials},
number = {18},
pages = {7840--7851},
title = {{First-Principles Simulation of the (Li-Ni-Vacancy)O Phase Diagram and Its Relevance for the Surface Phases in Ni-Rich Li-Ion Cathode Materials}},
volume = {29},
year = {2017}
}
@article{Saubanere2017,
author = {Sauban{\`{e}}re, Matthieu and Jacquet, Quentin and Iadecola, Antonella and Vezin, Herv{\'{e}} and Tarascon, Jean-Marie and Perez, Arnaud J. and Rousse, Gwena{\"{e}}lle and Larcher, Dominique and Doublet, Marie-Liesse and Batuk, Dmitry},
doi = {10.1038/s41560-017-0042-7},
file = {:Users/matt/references/Sauban{\`{e}}re et al. - 2017 - Approaching the limits of cationic and anionic electrochemical activity with the Li-rich layered rocksalt Li3.pdf:pdf},
issn = {2058-7546},
journal = {Nature Energy},
number = {12},
pages = {954--962},
publisher = {Springer US},
title = {{Approaching the limits of cationic and anionic electrochemical activity with the Li-rich layered rocksalt Li3IrO4}},
url = {http://dx.doi.org/10.1038/s41560-017-0042-7},
volume = {2},
year = {2017}
}
@article{Pimenta2017,
author = {Pimenta, Vanessa and Giaume, Domitille and Abakumov, Artem M. and Larcher, Dominique and Cassaignon, Sophie and Batuk, Dmitry and Sathiya, Mariyappan and Tarascon, Jean-Marie},
doi = {10.1021/acs.chemmater.7b03230},
file = {:Users/matt/references/Pimenta et al. - 2017 - Synthesis of Li-Rich NMC A Comprehensive Study.pdf:pdf},
issn = {0897-4756},
journal = {Chemistry of Materials},
number = {23},
pages = {9923--9936},
title = {{Synthesis of Li-Rich NMC: A Comprehensive Study}},
volume = {29},
year = {2017}
}
@article{Li2018a,
abstract = {{\textcopyright} 2018 WILEY-VCH Verlag GmbH  {\&}  Co. KGaA, Weinheim. Conventional cathodes of Li-ion batteries mainly operate through an insertion-extraction process involving transition metal redox. These cathodes will not be able to meet the increasing requirements until lithium-rich layered oxides emerge with beyond-capacity performance. Nevertheless, in-depth understanding of the evolution of crystal and excess capacity delivered by Li-rich layered oxides is insufficient. Herein, various in situ technologies such as X-ray diffraction and Raman spectroscopy are employed for a typical material Li 1.2 Ni 0.2 Mn 0.6 O 2 , directly visualizing O - -O - (peroxo oxygen dimers) bonding mostly along the c-axis and demonstrating the reversible O 2- /O - redox process. Additionally, the formation of the peroxo O-O bond is calculated via density functional theory, and the corresponding O-O bond length of ≈1.3 {\AA} matches well with the in situ Raman results. These findings enrich the oxygen chemistry in layered oxides and open opportunities to design high-performance positive electrodes for lithium-ion batteries.},
author = {Li, Xiang and Qiao, Yu and Guo, Shaohua and Xu, Zhenming and Zhu, Hong and Zhang, Xiaoyu and Yuan, Yang and He, Ping and Ishida, Masayoshi and Zhou, Haoshen},
doi = {10.1002/adma.201705197},
file = {:Users/matt/references/Li et al. - 2018 - Direct Visualization of the Reversible O 2− O − Redox Process in Li-Rich Cathode Materials.pdf:pdf},
issn = {15214095},
journal = {Advanced Materials},
keywords = {Li-ion batteries,Li-rich materials,in situ Raman spectroscopy,in situ X-ray diffraction,oxygen redox},
number = {14},
pages = {2--7},
title = {{Direct Visualization of the Reversible O 2− /O − Redox Process in Li-Rich Cathode Materials}},
volume = {30},
year = {2018}
}
@article{Goodenough2010,
abstract = {The challenges for further development of Li rechargeable batteries for electric vehicles are reviewed. Most important is safety, which requires development of a nonflammable electrolyte with either a larger window between its lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) or a constituent (or additive) that can develop rapidly a solid/electrolyte-interface (SEI) layer to prevent plating of Li on a carbon anode during a fast charge of the battery. A high Li+-ion conductivity ($\sigma$Li {\textgreater} 10?4 S/cm) in the electrolyte and across the electrode/electrolyte interface is needed for a power battery. Important also is an increase in the density of the stored energy, which is the product of the voltage and capacity of reversible Li insertion/extraction into/from the electrodes. It will be difficult to design a better anode than carbon, but carbon requires formation of an SEI layer, which involves an irreversible capacity loss. The design of a cathode composed of environmentally benign, low-cost materials that has its electrochemical potential ?C well-matched to the HOMO of the electrolyte and allows access to two Li atoms per transition-metal cation would increase the energy density, but it is a daunting challenge. Two redox couples can be accessed where the cation redox couples are ?pinned? at the top of the O 2p bands, but to take advantage of this possibility, it must be realized in a framework structure that can accept more than one Li atom per transition-metal cation. Moreover, such a situation represents an intrinsic voltage limit of the cathode, and matching this limit to the HOMO of the electrolyte requires the ability to tune the intrinsic voltage limit. Finally, the chemical compatibility in the battery must allow a long service life.$\backslash$nThe challenges for further development of Li rechargeable batteries for electric vehicles are reviewed. Most important is safety, which requires development of a nonflammable electrolyte with either a larger window between its lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) or a constituent (or additive) that can develop rapidly a solid/electrolyte-interface (SEI) layer to prevent plating of Li on a carbon anode during a fast charge of the battery. A high Li+-ion conductivity ($\sigma$Li {\textgreater} 10?4 S/cm) in the electrolyte and across the electrode/electrolyte interface is needed for a power battery. Important also is an increase in the density of the stored energy, which is the product of the voltage and capacity of reversible Li insertion/extraction into/from the electrodes. It will be difficult to design a better anode than carbon, but carbon requires formation of an SEI layer, which involves an irreversible capacity loss. The design of a cathode composed of environmentally benign, low-cost materials that has its electrochemical potential ?C well-matched to the HOMO of the electrolyte and allows access to two Li atoms per transition-metal cation would increase the energy density, but it is a daunting challenge. Two redox couples can be accessed where the cation redox couples are ?pinned? at the top of the O 2p bands, but to take advantage of this possibility, it must be realized in a framework structure that can accept more than one Li atom per transition-metal cation. Moreover, such a situation represents an intrinsic voltage limit of the cathode, and matching this limit to the HOMO of the electrolyte requires the ability to tune the intrinsic voltage limit. Finally, the chemical compatibility in the battery must allow a long service life.},
author = {Goodenough, John B. and Kim, Youngsik},
doi = {10.1021/cm901452z},
file = {:Users/matt/references/Goodenough, Kim - 2010 - Challenges for rechargeable Li batteries.pdf:pdf},
isbn = {0897-4756},
issn = {08974756},
journal = {Chemistry of Materials},
number = {3},
pages = {587--603},
pmid = {21938776},
title = {{Challenges for rechargeable Li batteries}},
volume = {22},
year = {2010}
}
@article{DelMoral2006,
abstract = {... been successfully applied to many problems in statistics (eg mixture modelling (Richardson and ... a marginal by construction, IS provides an estimate of this distribution and its normalizing  constant . ... In this case the new expression for the unnormalized importance weights is given ... $\backslash$n},
author = {{Del Moral}, P and Doucet, A and Jasra, A},
file = {:Users/matt/references/Del Moral, Doucet, Jasra - 2006 - Computing Bayes factors by combining simulation and asymptotic approximations.pdf:pdf},
journal = {Journal of the Royal Statistical {\ldots}},
keywords = {constants,importance sampling,markov chain monte carlo,methods,ratio of normalizing,resampling,sequential monte carlo methods,simulated annealing},
pages = {411--436},
title = {{Computing Bayes factors by combining simulation and asymptotic approximations}},
url = {http://onlinelibrary.wiley.com/doi/10.1111/j.1467-9868.2006.00553.x/full{\%}5Cnpapers2://publication/uuid/F9894B52-E64F-4FE3-B97D-CA1AAA182AD6},
year = {2006}
}
@article{Wang2015,
abstract = {A disordered rocksalt Li-excess cathode material, Li1.25Nb0.25Mn0.5O2, was synthesized and investigated. It shows a large initial discharge capacity of 287mAhg−1 in the first cycle, which is much higher than the theoretical capacity of 146mAhg−1 based on the Mn3+/Mn4+ redox reaction. In situ X-ray diffraction (XRD) demonstrates that the compound remains cation-disordered during the first cycle. Electron energy loss spectroscopy (EELS) suggests that Mn and O are likely to both be redox active, resulting in the large reversible capacity. Our results show that Li1.25Nb0.25Mn0.5O2 is a promising cathode material for high capacity Li-ion batteries and that reversible oxygen redox in the bulk may be a viable way forward to increase the energy density of lithium-ion batteries.},
author = {Wang, Rui and Li, Xin and Liu, Lei and Lee, Jinhyuk and Seo, Dong-Hwa and Bo, Shou-Hang and Urban, Alexander and Ceder, Gerbrand},
doi = {10.1016/j.elecom.2015.08.003},
file = {:Users/matt/references/Wang et al. - 2015 - A Disordered Rock-salt Li-excess Cathode Material with High Capacity and Substantial Oxygen Redox Activity Li1.25Nb.pdf:pdf},
journal = {Electrochemistry Communications},
keywords = {lithium ion batteries},
pages = {70--73},
title = {{A Disordered Rock-salt Li-excess Cathode Material with High Capacity and Substantial Oxygen Redox Activity: Li1.25Nb0.25Mn0.5O2}},
volume = {60},
year = {2015}
}
@article{Rossen1992,
abstract = {We show that the solid-solution series LixMnyNi1-yO2 can be prepared as a single phase for x near 1 and 0{\textless}=y {\textless}=0.5. Using powder X-ray diffraction and Rietveld profile refinement, we show that these solid solutions are isostructural with LiNiO2 but with Mn and Ni sharing the Ni sites. However, subtle changes in the diffraction profiles show that as y increases some mixing of Li atoms into Ni, Mn sites and Ni, Mn atoms into Li sites occurs. In addition, the ratio of Li atoms to Ni, Mn atoms in the material increases with y at fixed x, suggesting the formation of Mn4+ as y increases. The cation mixing and the presence of Mn4+ profoundly affects the electrochemical deintercalation of Li from LixMnyNi1-yO2. Electrochemical measurements using Li/ LixMnyNi1-yO2 cells show that as y increases the amount of Li which can be reversibly cycled in these materials decreases, thus limiting the practical usefulness of these materials.},
author = {Rossen, E and Jones, C.D.W. and Dahn, J.R.},
file = {:Users/matt/references/Rossen, Jones, Dahn - 1992 - Structure and electrochemistry of LisubxsubMnsubysubNisub1-ysubOsub2sub.pdf:pdf},
isbn = {01672738/92},
journal = {Solid State Ionics},
pages = {311--318},
title = {{Structure and electrochemistry of Li{\textless}sub{\textgreater}x{\textless}/sub{\textgreater}Mn{\textless}sub{\textgreater}y{\textless}/sub{\textgreater}Ni{\textless}sub{\textgreater}1-y{\textless}/sub{\textgreater}O{\textless}sub{\textgreater}2{\textless}/sub{\textgreater}}},
volume = {57},
year = {1992}
}
@article{Kwon2017,
abstract = {Nanoparticles of LiMnPO4were fabricated in rod, elongated as well as cubic shapes. The 1D Li+preferred diffusion direction for each shape was determined via electron diffraction spot patterns. The shape of nano-LiMnPO4varied the diffusion coefficient of Li+because the Li+diffusion direction and the path length were different. The particles with the shortest dimension along the b-axis provided the highest diffusion coefficient, resulting in the highest gravimetric capacity of 135, 100 and 60 mAh g−1at 0.05C, 1C and 10C, respectively. Using ball-milling, a higher loading of nano-LiMnPO4in the electrode was achieved, increasing the volumetric capacity to 263 mAh cm−3, which is ca. 3.5 times higher than the one obtained by hand-mixing of electrode materials. Thus, the electrochemical performance is governed by both the diffusion coefficient of Li+, which is dependent on the shape of LiMnPO4nanoparticles and the secondary composite structure.},
author = {Kwon, Nam Hee and Yin, Hui and Vavrova, Tatiana and Lim, Jonathan H.W. and Steiner, Ullrich and Grob{\"{i}}¿½ty, Bernard and Fromm, Katharina M.},
doi = {10.1016/j.jpowsour.2016.11.111},
file = {:Users/matt/references/Kwon et al. - 2017 - Nanoparticle shapes of LiMnPO4, Lidiffusion orientation and diffusion coefficients for high volumetric energy Liion.pdf:pdf},
isbn = {0378-7753},
issn = {03787753},
journal = {Journal of Power Sources},
keywords = {Li+diffusion orientation,Nano-LiMnPO4,Particle shape,Tap density,Volumetric energy density},
pages = {231--240},
title = {{Nanoparticle shapes of LiMnPO4, Li+diffusion orientation and diffusion coefficients for high volumetric energy Li+ion cathodes}},
volume = {342},
year = {2017}
}
@article{Schmuch2018,
abstract = {It is widely accepted that for electric vehicles to be accepted by consumers and to achieve wide market penetration, ranges of at least 500 km at an affordable cost are required. Therefore, significant improvements to lithium-ion batteries (LIBs) in terms of energy density and cost along the battery value chain are required, while other key performance indicators, such as lifetime, safety, fast-charging ability and low-temperature performance, need to be enhanced or at least sustained. Here, we review advances and challenges in LIB materials for automotive applications, in particular with respect to cost and performance parameters. The production processes of anode and cathode materials are discussed, focusing on material abundance and cost. Advantages and challenges of different types of electrolyte for automotive batteries are examined. Finally, energy densities and costs of promising battery chemistries are critically evaluated along with an assessment of the potential to fulfil the ambitious targets of electric vehicle propulsion.},
author = {Schmuch, Richard and Wagner, Ralf and H{\"{o}}rpel, Gerhard and Placke, Tobias and Winter, Martin},
doi = {10.1038/s41560-018-0107-2},
file = {:Users/matt/references/Schmuch et al. - 2018 - Performance and cost of materials for lithium-based rechargeable automotive batteries.pdf:pdf},
isbn = {2058-7546},
issn = {2058-7546},
journal = {Nature Energy},
number = {4},
pages = {267--278},
publisher = {Springer US},
title = {{Performance and cost of materials for lithium-based rechargeable automotive batteries}},
url = {http://www.nature.com/articles/s41560-018-0107-2},
volume = {3},
year = {2018}
}
@article{Liu2010,
abstract = { As this MRS Bulletin issue on “Advanced Materials for Energy Storage” was being finalized, the North American continent suffered one of its warmest summers ever recorded. The past two to three years have also been the warmest on record, August 1999 being the 21st consecutive month with above-average temperatures. Such deviations could be quite natural. Indeed, these temperature increases can be explained in part by increased solar activity. Yet, burning of fossil fuels and other human factors are considered likely contributors. Whether from human activities or cosmic effects, for human survival, technological solutions may be needed to keep the global temperature within tolerable margins. In a parallel development, the price of oil on the New York market has nearly doubled since the beginning of 1999. This current increase is directly related to self-controls imposed by the oil-producing countries. The price will probably not climb to excessive values, mainly because the oil-producing countries do not want other nations to develop competitive alternative technologies. However, these increases in oil prices could have devastating effects on the general economy, and again, the future is unpredictable.This situation poses an interesting dilemma for the scientific community. Scientists are trained to base conclusions on facts and respond with appropriate engineering solutions. Yet the extrapolation of global climate change is far from conclusive; the economies of nations can be volatile and often are determined by politics as opposed to science; and the needs of individual nations are varied and continue to evolve based on their local resources, economies, and environmental regulations.},
author = {Liu, Chang and Li, Feng and Lai-Peng, Ma and Cheng, Hui Mmg},
doi = {10.1002/adma.200903328},
file = {:Users/matt/references/Liu et al. - 2010 - Advanced materials for energy storage.pdf:pdf},
issn = {09359648},
journal = {Advanced Materials},
number = {8},
pages = {28--62},
title = {{Advanced materials for energy storage}},
volume = {22},
year = {2010}
}
@article{Assat2018a,
abstract = {Cumulative anionic/cationic bulk redox processes lead to the outstanding specific energy (1000 Wh kg −1) of Li-rich Mn-based layered oxides as lithium-ion battery cathodes. Previous attempts to quantify redox processes in these materials were either limited to initial cycles or relied solely on the transition metals. It thus remains unclear to what extent does oxygen redox persist over cycling. This study provides an answer via synchrotron-based bulk-sensitive hard X-ray photoemission spectroscopy (HAXPES) by directly following the changes in the electronic state of lattice oxygen. We find that oxygen redox contribution stabilizes after initial cycles in Li 1.2 Ni 0.13 Mn 0.54 Co 0.13 O 2 (Li-rich NMC), and even after 70 cycles, it accounts for more than one-third of the overall capacity. Consequently, we observe a gradual but limited growth of Mn 3+/4+ redox, instead of a complete activation. Partial degradation of the Ni 2+/3+/4+ redox is also detected. This fundamental study generates optimism for the concept of anionic redox in long-cycling batteries and also highlights the capability of HAXPES for understanding bulk versus surface effects in energy materials. A nionic redox in transition-metal oxides has lately emerged as a promising concept of solid-state electrochemistry to design materials for energy storage and conversion. 1 It has unlocked the possibility to reversibly and repeatedly perform (de)intercalation reactions via the redox activity of bulk oxide anions, in addition to the conventionally utilized transition-metal redox. The energy storage limit of such oxide cathodes for rechargeable batteries has thus been increased, and the materials design space has also been widened. 2 Subsequent to our group's fundamental investigations on "model" materials based on 4d and 5d transition-metal layered oxides, 3 several studies 4−11 have now proven that lithium-rich manganese-based layered oxides, such as Li 1.2 Ni 0.13 Mn 0.54 Co 0.13 O 2 (Li-rich NMC) that is derived from Li 2 MnO 3 , also exhibit combined anionic/cationic redox activity to deliver reversible capacities above 270 mAh g −1 and approach 1000 Wh kg −1 of specific energy at the material level. 12−18 These attributes, along with the limited use of scarce cobalt and nickel, make the Li-rich NMC family a strong competitor of today's Ni-based layered oxides 19 (NMCs) that are derived from LiNiO 2. NMCs are also undergoing rapid innovation owing to their promise of up to 800 Wh kg −1 at the material level. 2,12 Therefore, for Li-rich cathodes to stay relevant in this duel, 2 several obstacles need to be eliminated, namely, insufficient electrode density, 12 large voltage hyste-resis, 8,20 sluggish kinetics, 8,21 and voltage decay upon aging. 22 In this study, we focus on the aging behavior of Li-rich NMC, particularly on how the anionic/cationic redox activities evolve over cycling, which is essential for the fundamental understanding of degradation mechanisms. Most reports on anionic redox in these materials were limited to the investigation of charge-compensation in the first couple of cycles. 4−11 Although a recent study reported redox evolutions over long cycling, it relied on transition metals' spectra because the direct quantification of oxygen spectra was not possible. 23 Among the spectroscopic techniques that have been adopted by the battery community specifically for the direct character},
author = {Assat, Gaurav and Iadecola, Antonella and Foix, Dominique and Dedryvere, R{\'{e}}mi and Tarascon, Jean Marie},
doi = {10.1021/acsenergylett.8b01798},
file = {:Users/matt/references/Assat et al. - 2018 - Direct quantification of anionic redox over long cycling of li-rich nmc via hard x-ray photoemission spectroscopy.pdf:pdf},
issn = {23808195},
journal = {ACS Energy Letters},
number = {11},
pages = {2721--2728},
title = {{Direct quantification of anionic redox over long cycling of li-rich nmc via hard x-ray photoemission spectroscopy}},
volume = {3},
year = {2018}
}
@article{Goodenough2013,
abstract = {Each cell of a battery stores electrical energy as chemical energy in two electrodes, a reductant (anode) and an oxidant (cathode), separated by an electrolyte that transfers the ionic component of the chemical reaction inside the cell and forces the electronic component outside the battery. The output on discharge is an external electronic current I at a voltage V for a time $\Delta$t. The chemical reaction of a rechargeable battery must be reversible on the application of a charging I and V. Critical parameters of a rechargeable battery are safety, density of energy that can be stored at a specific power input and retrieved at a specific power output, cycle and shelf life, storage efficiency, and cost of fabrication. Conventional ambient-temperature rechargeable batteries have solid electrodes and a liquid electrolyte. The positive electrode (cathode) consists of a host framework into which the mobile (working) cation is inserted reversibly over a finite solid-solution range. The solid-solution range, which is reduced at higher current by the rate of transfer of the working ion across electrode/electrolyte interfaces and within a host, limits the amount of charge per electrode formula unit that can be transferred over the time $\Delta$t = $\Delta$t(I). Moreover, the difference between energies of the LUMO and the HOMO of the electrolyte, i.e., electrolyte window, determines the maximum voltage for a long shelf and cycle life. The maximum stable voltage with an aqueous electrolyte is 1.5 V; the Li-ion rechargeable battery uses an organic electrolyte with a larger window, which increase the density of stored energy for a given $\Delta$t. Anode or cathode electrochemical potentials outside the electrolyte window can increase V, but they require formation of a passivating surface layer that must be permeable to Li(+) and capable of adapting rapidly to the changing electrode surface area as the electrode changes volume during cycling. A passivating surface layer adds to the impedance of the Li(+) transfer across the electrode/electrolyte interface and lowers the cycle life of a battery cell. Moreover, formation of a passivation layer on the anode robs Li from the cathode irreversibly on an initial charge, further lowering the reversible $\Delta$t. These problems plus the cost of quality control of manufacturing plague development of Li-ion rechargeable batteries that can compete with the internal combustion engine for powering electric cars and that can provide the needed low-cost storage of electrical energy generated by renewable wind and/or solar energy. Chemists are contributing to incremental improvements of the conventional strategy by investigating and controlling electrode passivation layers, improving the rate of Li(+) transfer across electrode/electrolyte interfaces, identifying electrolytes with larger windows while retaining a Li(+) conductivity $\sigma$(Li) {\textgreater} 10(-3) S cm(-1), synthesizing electrode morphologies that reduce the size of the active particles while pinning them on current collectors of large surface area accessible by the electrolyte, lowering the cost of cell fabrication, designing displacement-reaction anodes of higher capacity that allow a safe, fast charge, and designing alternative cathode hosts. However, new strategies are needed for batteries that go beyond powering hand-held devices, such as using electrode hosts with two-electron redox centers; replacing the cathode hosts by materials that undergo displacement reactions (e.g. sulfur) by liquid cathodes that may contain flow-through redox molecules, or by catalysts for air cathodes; and developing a Li(+) solid electrolyte separator membrane that allows an organic and aqueous liquid electrolyte on the anode and cathode sides, respectively. Opportunities exist for the chemist to bring together oxide and polymer or graphene chemistry in imaginative morphologies.},
author = {Goodenough, John B. and Park, Kyu Sung},
doi = {10.1021/ja3091438},
file = {:Users/matt/references/Goodenough, Park - 2013 - The Li-ion rechargeable battery A perspective.pdf:pdf},
isbn = {1520-5126 (Electronic)$\backslash$n0002-7863 (Linking)},
issn = {00027863},
journal = {Journal of the American Chemical Society},
number = {4},
pages = {1167--1176},
pmid = {23294028},
title = {{The Li-ion rechargeable battery: A perspective}},
volume = {135},
year = {2013}
}
@article{Dedryvere2017,
abstract = {{\textcopyright} 2017 American Chemical Society. The demonstration of reversible anionic redox in Li-rich layered oxides has revitalized the search for higher energy battery cathodes. To advance the fundamentals of this promising mechanism, we investigate herein the cationic-anionic redox processes in Li2Ru0.75Sn0.25O3 - a model Li-rich layered cathode in which Ru (cationic) and O (anionic) are the only redox-active sites. We reveal its charge compensation mechanism and local structural evolutions by applying operando (and complementary ex situ) X-ray absorption spectroscopy (XAS). Among other local effects, the anionic-oxidation-driven distortion of the oxygen network around Ru atoms is thereby visualized. Oxidation of lattice oxygen is also directly proven via hard X-ray photoelectron spectroscopy (HAXPES). Furthermore, we demonstrate a spectroscopy-driven visualization of electrochemical reaction paths, which enabled us to neatly decouple the individual cationic-anionic dQ/dV contributions during cycling. We hence establish the redox and structural origins of all dQ/dV features and demonstrate the vital role of anionic redox in hysteresis and kinetics. These fundamental insights about Li-rich systems are crucial for improving the existing anionic-redox-based cathodes and evaluating the ones being discovered rapidly.},
author = {Assat, Gaurav and Iadecola, Antonella and Delacourt, Charles and Dedryv{\`{e}}re, R{\'{e}}mi and Tarascon, Jean Marie},
doi = {10.1021/acs.chemmater.7b03434},
file = {:Users/matt/references//Assat et al. - 2017 - Decoupling Cationic-Anionic Redox Processes in a Model Li-Rich Cathode via Operando X-ray Absorption Spectroscopy.pdf:pdf},
issn = {15205002},
journal = {Chemistry of Materials},
number = {22},
pages = {9714--9724},
title = {{Decoupling Cationic-Anionic Redox Processes in a Model Li-Rich Cathode via Operando X-ray Absorption Spectroscopy}},
volume = {29},
year = {2017}
}
@article{Chen2016b,
abstract = {Lithium-rich oxide electrodes with layered structures have attracted considerable interest because they can deliver high energy densities for lithium-ion batteries. However, there is significant debate regarding their redox chemistry. It is apparent that the mechanism of lithium extraction from lithium-rich Li2MnO3 is not fully understood, especially in relation to the observed O2 evolution and structural transformation. Here, delithiation and kinetic processes in Li2MnO3 are investigated using ab initio simulation techniques employing high level hybrid functionals as they reproduce accurately the electronic structure of oxygen hole states. We show that Li extraction is charge-compensated by oxidation of the oxide anion, so that the overall delithiation reaction involves lattice oxygen loss. Localized holes on oxygen (O–) are formed as the first step but are not stable leading to oxygen dimerization (with O–O ∼ 1.3 {\AA}) and eventually to the formation of molecular O2. Oxygen dimerization facilitates Mn migr...},
author = {Chen, Hungru and Islam, M. Saiful},
doi = {10.1021/acs.chemmater.6b02870},
file = {:Users/matt/references/Chen, Islam - 2016 - Lithium extraction mechanism in Li-rich Li2MnO3 involving oxygen hole formation and dimerization.pdf:pdf},
issn = {15205002},
journal = {Chemistry of Materials},
number = {18},
pages = {6656--6663},
title = {{Lithium extraction mechanism in Li-rich Li2MnO3 involving oxygen hole formation and dimerization}},
volume = {28},
year = {2016}
}
@article{Amalraj2014,
abstract = {We studied the structural transformations from the layered-type to spinel-type ordering upon galvanostatic charging (Li+ extraction) of Li2MnO3 electrodes. We have determined by X-ray, electron diffraction techniques and Raman spectroscopy analyses that these transformations partially occurred even at the initial states-of-charge, at potentials of 4.3-4.5 V, and in fully charged (4.7 V) and discharged (2.0 V) states as well. The above transformations are evident also from the analysis of the intrinsic magnetic properties of Li2MnO3 electrodes that indicate short-range spin correlations typical for the Li 2Mn2O4 and LiMn2O4 spinel-type structures, depending on the state of charge and the C-rates used for the cycling. {\textcopyright} 2014 Elsevier Ltd.},
author = {Amalraj, S. Francis and Burlaka, Luba and Julien, Christian M. and Mauger, Alain and Kovacheva, Daniela and Talianker, Michael and Markovsky, Boris and Aurbach, Doron},
doi = {10.1016/j.electacta.2014.01.051},
file = {:Users/matt/references/Amalraj et al. - 2014 - Phase transitions in Li2MnO3 electrodes at various states-of-charge.pdf:pdf},
issn = {00134686},
journal = {Electrochimica Acta},
keywords = {Li2MnO3,Magnetic characteristics,Structural transformations,electron diffraction,spinel-type ordering},
pages = {395--404},
publisher = {Elsevier Ltd},
title = {{Phase transitions in Li2MnO3 electrodes at various states-of-charge}},
url = {http://dx.doi.org/10.1016/j.electacta.2014.01.051},
volume = {123},
year = {2014}
}
@article{Thackeray2012,
abstract = {High Seebeck coefficient by creating large density-of-states effective mass through either electronic structure modification or manipulating nanostructures is commonly considered as a route to advanced thermoelectrics. However, large density-of-state due to flat bands leads to large transport effective mass, which results in a simultaneous decrease of mobility. In fact, the net effect of such a high effective mass is a lower thermoelectric figure of merit, zT, when the carriers are predominantly scattered by phonons according to the deformation potential theory of Bardeen–Shockley. We demonstrate that the beneficial effect of light effective mass contributes to high zT in n-type thermoelectric PbTe, where doping and temperature can be used to tune the effective mass. This clear demonstration of the deformation potential theory to thermoelectrics shows that the guiding principle for band structure engineering should be low effective mass along the transport direction.},
author = {Thackeray, Michael M. and Wolverton, Christopher and Isaacs, Eric D.},
doi = {10.1039/c2ee21892e},
file = {:Users/matt/references/Thackeray, Wolverton, Isaacs - 2012 - Electrical energy storage for transportation—approaching the limits of, and going beyond, lithiu.pdf:pdf},
isbn = {10.1039/C2EE21892E},
issn = {1754-5692},
journal = {Energy {\&} Environmental Science},
number = {7},
pages = {7854},
title = {{Electrical energy storage for transportation—approaching the limits of, and going beyond, lithium-ion batteries}},
url = {http://xlink.rsc.org/?DOI=c2ee21892e},
volume = {5},
year = {2012}
}
@article{Ornek2017a,
abstract = {Nanoscale and NiO-coated LiCoPO4cathode materials were prepared for the first time by a newly designed three-step synthesis route, which is a combined technique including advantages of the St{\"{o}}ber, hydrothermal and microwave synthesis methods. Using this extraordinary technique, LiCoPO4particles are coated with a thin NiO layer with a perfect core-shell morphology and the technique's positive contribution to electrochemistry is elucidated in detail. The samples are interpreted using opto-analytical techniques and galvanostatic charge-discharge tests. The high-resolution transmission electron microscopy analysis proves that this well-elaborated technique makes it possible to achieve a continuous NiO surface coverage of 8–10 nm, a result that contributes towards solving the chronic electrochemical problems of 4.8 V cathode material. Our data reveal that NiO-coated LiCoPO4cathode demonstrates superior cycle stability and specific capacity at relatively low rates. The 2.5{\%} wt. NiO-coated cathode exhibits the best electrochemical property, which reaches a discharge capacity of 159 mAh g−1at 0.l C current rate and shows almost 85{\%} capacity retention after 80 charge-discharge cycles. It therefore achieves partial success in improving the electrochemical properties of the LiCoPO4cathode material, which is especially crucial for energy storage to be applied in electric vehicles and plug-in hybrid electric applications.},
author = {{\"{O}}rnek, Ahmet},
doi = {10.1016/j.jpowsour.2017.04.074},
file = {:Users/matt/references/{\"{O}}rnek - 2017 - An impressive approach to solving the ongoing stability problems of LiCoPO4cathode Nickel oxide surface modification w.pdf:pdf},
issn = {03787753},
journal = {Journal of Power Sources},
keywords = {Cathode material,Core-shell structure,Lithium cobalt phosphate,Li–ion batteries,Nickel oxide coating},
pages = {1--11},
title = {{An impressive approach to solving the ongoing stability problems of LiCoPO4cathode: Nickel oxide surface modification with excellent core–shell principle}},
volume = {356},
year = {2017}
}
@article{Nation2017,
abstract = {Layered lithium transition metal oxides (Li1+xM1-xO2, M = Ni, Mn, Co) are attractive cathode materials for lithium-ion batteries due to their high reversible capacity. However, they suffer from structural changes that lead to substantial voltage fade. In this study, we use stress as a novel way to track irreversible changes in Li1.2Mn0.55Ni0.125Co0.125O2(LR-NMC) cathodes. A unique and unpredicted stress signature is observed during the first delithiation. Initially, a tensile stress is observed, consistent with volume contraction from lithium removal, however, the stress reverses and becomes compressive with continued charging beyond 4 V vs Li/Li+, indicating volume expansion; this phenomenon is present in the first cycle only. This irreversible stress during delithiation is likely to be at least partially due to oxygen loss and the resulting cation rearrangement. Raman spectroscopy provides evidence of the layered-to-spinel phase transition after cycling in the LR-NMC films, as well as recovery of the original spectra upon re-annealing in an oxygen environment.},
author = {Nation, Leah and Li, Juchuan and James, Christine and Qi, Yue and Dudney, Nancy and Sheldon, Brian W.},
doi = {10.1016/j.jpowsour.2017.08.006},
file = {:Users/matt/references/Nation et al. - 2017 - In situ stress measurements during electrochemical cycling of lithium-rich cathodes.pdf:pdf},
issn = {03787753},
journal = {Journal of Power Sources},
keywords = {Battery,Layered lithium-rich oxide,Oxygen loss,Thin film stress},
pages = {383--391},
pmid = {21832218},
publisher = {Elsevier B.V},
title = {{In situ stress measurements during electrochemical cycling of lithium-rich cathodes}},
url = {http://dx.doi.org/10.1016/j.jpowsour.2017.08.006},
volume = {364},
year = {2017}
}
@techreport{Singer2016,
abstract = {Vehicle manufacturers, U.S. Department of Energy laboratories, universities, private researchers, and organizations from around the globe are pursuing advanced vehicle technologies that aim to reduce the consumption of petroleum in the form of gasoline and diesel. In order to make these technologies most appealing to the marketplace, they must take consumer sentiment into account. This report details study findings of broad American public sentiments toward issues that surround the advanced vehicle technologies of plug-in electric vehicles and is supported by the U.S. Department of Energy's Vehicle Technology Office in alignment with its mission to develop and deploy these technologies to improve energy security, provide mobility flexibility, reduce transportation costs, and increase environmental sustainability.},
author = {{National Renewable Energy Laboratory}},
file = {:Users/matt/references/National Renewable Energy Laboratory - 2016 - Consumer Views on Plug-in Electric Vehicles 2nd Edition – National Benchmark Report.pdf:pdf},
keywords = {January 2016,NREL/TP-5400-65279,electric vehicle,pev,plug-in electric vehicle,vehicle technology},
number = {January},
title = {{Consumer Views on Plug-in Electric Vehicles 2nd Edition – National Benchmark Report}},
year = {2016}
}
@article{JacasBiendicho2017,
author = {{Jacas Biendicho}, Jordi and Hsiao, Kuang-Che and Hull, Stephen and West, Anthony R.},
doi = {10.1021/acs.inorgchem.7b00109},
file = {:Users/matt/references/Jacas Biendicho et al. - 2017 - Investigation of Antisite Defect Formation and Chemical Expansion in LiNiPO sub4sub by in Situ Neutron D.pdf:pdf},
issn = {0020-1669},
journal = {Inorganic Chemistry},
number = {6},
pages = {3657--3662},
title = {{Investigation of Antisite Defect Formation and Chemical Expansion in LiNiPO {\textless}sub{\textgreater}4{\textless}/sub{\textgreater} by in Situ Neutron Diffraction}},
url = {http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.7b00109},
volume = {56},
year = {2017}
}
@article{Fu2017,
abstract = {Rational and precise control of the structure and dimension of electrode materials is an efficient way to improve their electrochemical performance. In this work, solvothermal or co-precipitation method is used to synthesize lithium-rich layered oxide materials of Li1.2Mn0.56Co0.12Ni0.12O2(LLO) with various morphologies and structures, including microspheres, microrods, nanoplates, and irregular nanoparticles. These materials exhibit strong structure-dependent electrochemical properties. The porous hierarchical structured LLO microrods exhibit the best performance, delivering a discharge capacity of 264.6 mAh g−1at 0.5 C with over 91{\%} retention after 100 cycles. At a high rate of 5 C, a high discharge capacity of 173.6 mAh g−1can be achieved. This work reveals the relationship between the morphologies and electrochemical properties of LLO cathode materials, and provides a feasible approach to fabricating robust and high-performance electrode materials for lithium-ion batteries.},
author = {Fu, Fang and Yao, Yuze and Wang, Haiyan and Xu, Gui Liang and Amine, Khalil and Sun, Shi Gang and Shao, Minhua},
doi = {10.1016/j.nanoen.2017.04.005},
file = {:Users/matt/references/Fu et al. - 2017 - Structure dependent electrochemical performance of Li-rich layered oxides in lithium-ion batteries.pdf:pdf},
isbn = {2211-2855},
issn = {22112855},
journal = {Nano Energy},
keywords = {Cathode,Li-rich layered oxide,Lithium-ion battery,Stability},
number = {April},
pages = {370--378},
publisher = {Elsevier Ltd},
title = {{Structure dependent electrochemical performance of Li-rich layered oxides in lithium-ion batteries}},
url = {http://dx.doi.org/10.1016/j.nanoen.2017.04.005},
volume = {35},
year = {2017}
}
@article{Hinuma2007,
author = {Hinuma, Yoyo and Meng, Ying S and Kang, Kisuk and Ceder, Gerbrand},
file = {:Users/matt/references/Hinuma et al. - 2007 - Phase Transitions in the LiNisub0.5subMnsub0.5subOsub2sub System with Temperature.pdf:pdf},
journal = {Chem. Mater.},
number = {6},
pages = {1790--1800},
title = {{Phase Transitions in the LiNi{\textless}sub{\textgreater}0.5{\textless}/sub{\textgreater}Mn{\textless}sub{\textgreater}0.5{\textless}/sub{\textgreater}O{\textless}sub{\textgreater}2{\textless}/sub{\textgreater} System with Temperature}},
volume = {19},
year = {2007}
}
@article{SaifulIslam2019,
author = {{Saiful Islam}, M. and Bruce, Peter G. and {Richard Catlow}, C. A. and Nelson, Jenny},
doi = {10.1098/rsta.2019.0219},
file = {:Users/matt/references/Saiful Islam et al. - 2019 - Energy materials for a low carbon future.pdf:pdf},
issn = {1364503X},
journal = {Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences},
number = {2152},
pages = {1--3},
title = {{Energy materials for a low carbon future}},
volume = {377},
year = {2019}
}
@article{Prabu2011,
abstract = {Olivine-structured pure LiNiPO4 and yttrium-doped LiNiPO4 have been synthesized by a Pechini-type polymerizable precursor method. Compound formation temperature is confirmed from thermogravimetry to differential thermal analysis. Powder X-ray diffraction pattern confirmed the formation of phase pure LiNiPO4 compound with an orthorhombic structure with fine crystallite size. Presence of preferred local cation environment is understood from Fourier transform infrared spectroscopy (FTIR) studies. XRD and FTIR studies show that doped yttrium ion entered in the lattice of LiNiPO4. It has been found that the ionic conductivity of LiNiPO4 is enhanced by around two orders of magnitude by doping yttrium. Dielectric spectra show the decrease in dielectric constant with increase in frequency. Dielectric loss spectra reveal that dc conduction contribution predominates in the sample.},
author = {Prabu, M. and Selvasekarapandian, S. and Kulkarni, A. R. and Karthikeyan, S. and Hirankumar, G. and Sanjeeviraja, C.},
doi = {10.1007/s11581-011-0535-5},
file = {:Users/matt/references/Prabu et al. - 2011 - Structural, dielectric, and conductivity studies of yttrium-doped LiNiPO4 cathode materials.pdf:pdf},
isbn = {0947-7047},
issn = {0947-7047},
journal = {Ionics},
keywords = {cathodes,doping,ftir,ionic,xrd},
number = {3},
pages = {201--207},
title = {{Structural, dielectric, and conductivity studies of yttrium-doped LiNiPO4 cathode materials}},
url = {http://link.springer.com/10.1007/s11581-011-0535-5},
volume = {17},
year = {2011}
}
@article{Hwang2017,
abstract = {Energy production and storage technologies have attracted a great deal of attention for day-to-day applications. In recent decades, advances in lithium-ion battery (LIB) technology have improved living conditions around the globe. LIBs are used in most mobile electronic devices as well as in zero-emission electronic vehicles. However, there are increasing concerns regarding load leveling of renewable energy sources and the smart grid as well as the sustainability of lithium sources due to their limited availability and consequent expected price increase. Therefore, whether LIBs alone can satisfy the rising demand for small- and/or mid-to-large-format energy storage applications remains unclear. To mitigate these issues, recent research has focused on alternative energy storage systems. Sodium-ion batteries (SIBs) are considered as the best candidate power sources because sodium is widely available and exhibits similar chemistry to that of LIBs; therefore, SIBs are promising next-generation alternatives. Recently, sodiated layer transition metal oxides, phosphates and organic compounds have been introduced as cathode materials for SIBs. Simultaneously, recent developments have been facilitated by the use of select carbonaceous materials, transition metal oxides (or sulfides), and intermetallic and organic compounds as anodes for SIBs. Apart from electrode materials, suitable electrolytes, additives, and binders are equally important for the development of practical SIBs. Despite developments in electrode materials and other components, there remain several challenges, including cell design and electrode balancing, in the application of sodium ion cells. In this article, we summarize and discuss current research on materials and propose future directions for SIBs. This will provide important insights into scientific and practical issues in the development of SIBs.},
author = {Hwang, Jang-Yeon and Myung, Seung-Taek and Sun, Yang-Kook},
doi = {10.1039/C6CS00776G},
file = {:Users/matt/references/Hwang, Myung, Sun - 2017 - Sodium-ion batteries present and future.pdf:pdf},
isbn = {0306-0012},
issn = {0306-0012},
journal = {Chem. Soc. Rev.},
number = {12},
pages = {3529--3614},
pmid = {25390643},
publisher = {Royal Society of Chemistry},
title = {{Sodium-ion batteries: present and future}},
url = {http://xlink.rsc.org/?DOI=C6CS00776G},
volume = {46},
year = {2017}
}
@article{Li2017a,
abstract = {The ever-growing demand for advanced rechargeable lithium-ion batteries in portable electronics and electric vehicles has spurred intensive research efforts on high-voltage positive electrode materials over the past decade.The ever-growing demand for advanced rechargeable lithium-ion batteries in portable electronics and electric vehicles has spurred intensive research efforts over the past decade. The key to sustaining the progress in Li-ion batteries lies in the quest for safe, low-cost positive electrode (cathode) materials with desirable energy and power capabilities. One approach to boost the energy and power densities of batteries is to increase the output voltage while maintaining a high capacity, fast charge–discharge rate, and long service life. This review gives an account of the various emerging high-voltage positive electrode materials that have the potential to satisfy these requirements either in the short or long term, including nickel-rich layered oxides, lithium-rich layered oxides, high-voltage spinel oxides, and high-voltage polyanionic compounds. The key barriers and the corresponding strategies for the practical viability of these cathode materials are discussed along with the optimization of electrolytes and other cell components, with a particular emphasis on recent advances in the literature. A concise perspective with respect to plausible strategies for future developments in the field is also provided.},
author = {Li, Wangda and Song, Bohang and Manthiram, Arumugam},
doi = {10.1039/c6cs00875e},
file = {:Users/matt/references/Li, Song, Manthiram - 2017 - High-voltage positive electrode materials for lithium-ion batteries(2).pdf:pdf},
issn = {14604744},
journal = {Chemical Society Reviews},
number = {10},
pages = {3006--3059},
publisher = {Royal Society of Chemistry},
title = {{High-voltage positive electrode materials for lithium-ion batteries}},
volume = {46},
year = {2017}
}
@article{Armstrong2017,
author = {Armstrong, A. Robert and Naylor, Andrew J. and Billaud, Juliette and Tapia-Ruiz, Nuria and Bruce, Peter G. and Roberts, Matthew R. and Islam, M. Saiful and Eames, Christopher},
doi = {10.1002/aenm.201601043},
file = {:Users/matt/references/Armstrong et al. - 2017 - Evidence of Enhanced Ion Transport in Li-Rich Silicate Intercalation Materials.pdf:pdf},
journal = {Advanced Energy Materials},
number = {11},
pages = {1601043},
title = {{Evidence of Enhanced Ion Transport in Li-Rich Silicate Intercalation Materials}},
volume = {7},
year = {2017}
}
@article{Roos2015,
abstract = {The recently discovered lithium-rich cathode material Li7Mn(BO3)3 has a high theoretical capacity and an unusual tetrahedral Mn(2+) coordination. Atomistic simulation and density functional theory (DFT) techniques are employed to provide insights into the defect and redox chemistry, the structural changes upon lithium extraction and the mechanisms of lithium ion diffusion. The most favourable intrinsic defects are Li/Mn anti-site pairs, where Li and Mn ions occupy interchanged positions, and Li Frenkel defects. DFT calculations reproduce the experimental cell voltage and confirm the presence of the unusually high Mn(V) redox state, which corresponds to a theoretical capacity of nearly 288 mA h g(-1). The ability to reach the high manganese oxidation state is related to both the initial tetrahedral coordination of Mn and the observed distortion/tilting of the BO3 units to accommodate the contraction of the Mn-O bonds upon oxidation. Molecular dynamics (MD) simulations indicate fast three-dimensional lithium diffusion in line with the good rate performance observed.},
author = {Roos, Julian and Eames, Christopher and Wood, Stephen M. and Whiteside, Alexander and Islam, M. Saiful},
doi = {10.1039/c5cp02711j},
file = {:Users/matt/references/Roos et al. - 2015 - Unusual Mn coordination and redox chemistry in the high capacity borate cathode LiMn(BO3)3.pdf:pdf},
issn = {14639076},
journal = {Physical Chemistry Chemical Physics},
number = {34},
pages = {22259--22265},
publisher = {Royal Society of Chemistry},
title = {{Unusual Mn coordination and redox chemistry in the high capacity borate cathode LiMn(BO3)3}},
volume = {17},
year = {2015}
}
@article{Park2010,
abstract = {Conduction has been one of the main barriers to further improvements in Li-ion batteries and is expected to remain so for the foreseeable future. In an effort to gain a better understanding of the conduction phenomena in Li-ion batteries and enable breakthrough technologies, a comprehensive survey of conduction phenomena in all components of a Li-ion cell incorporating theoretical, experimental, and simulation studies, is presented here. Included are a survey of the fundamentals of electrical and ionic conduction theories; a survey of the critical results, issues and challenges with respect to ionic and electronic conduction in the cathode, anode and electrolyte; a review of the relationship between electrical and ionic conduction for three cathode materials: LiCoO2, LiMn2O4, LiFePO4; a discussion of phase change in graphitic anodes and how it relates to diffusivity and conductivity; and the key conduction issues with organic liquid, solid-state and ionic liquid electrolytes. {\textcopyright} 2010 Elsevier B.V. All rights reserved.},
author = {Park, Myounggu and Zhang, Xiangchun and Chung, Myoungdo and Less, Gregory B. and Sastry, Ann Marie},
doi = {10.1016/j.jpowsour.2010.06.060},
file = {:Users/matt/references/Park et al. - 2010 - A review of conduction phenomena in Li-ion batteries.pdf:pdf},
isbn = {0378-7753},
issn = {03787753},
journal = {Journal of Power Sources},
keywords = {Anode,Cathode,Electrical conduction,Electrolyte,Ionic conduction,Lithium-ion battery},
number = {24},
pages = {7904--7929},
pmid = {25073174},
publisher = {Elsevier B.V.},
title = {{A review of conduction phenomena in Li-ion batteries}},
url = {http://dx.doi.org/10.1016/j.jpowsour.2010.06.060},
volume = {195},
year = {2010}
}
@article{Sun2017,
abstract = {The all-solid-state lithium batteries using solid electrolytes are considered to be the new generation of devices for energy storage. Recent advances in this kind of rechargeable batteries have brought them much closer to a commercial reality. However, several challenges such as insufficient room temperature ionic conductivity (10−5{\~{}}10−3 S cm−1) when compared to those of conventional organic liquid electrolytes (10−2 S cm−1), the difficulty in informing an effective electrode-electrolyte interface and insufficient fundamental understanding of the interfacial process after charge/discharge, hindering the reality of such devices. To accelerate the research and development, the overall picture about the current state of all solid-state lithium batteries was reviewed in this article with major focus on the material aspects, including inorganic ceramic and organic solid polymer electrolyte materials. In particular, the importance of the electrolytes and their associated interfaces with electrodes as well as their effects on the battery performance are emphasized by in-depth discussion and data analysis. To overcome the challenges, several possible research directions are also suggested for facilitating further improvement on the battery performance.},
author = {Sun, Chunwen and Liu, Jin and Gong, Yudong and Wilkinson, David P. and Zhang, Jiujun},
doi = {10.1016/j.nanoen.2017.01.028},
file = {:Users/matt/references/Sun et al. - 2017 - Recent advances in all-solid-state rechargeable lithium batteries.pdf:pdf},
issn = {22112855},
journal = {Nano Energy},
keywords = {All-solid-state lithium batteries, solid electroly,Electrode-electrolyte interface,Electrolyte thin film},
number = {January},
pages = {363--386},
publisher = {Elsevier Ltd},
title = {{Recent advances in all-solid-state rechargeable lithium batteries}},
url = {http://dx.doi.org/10.1016/j.nanoen.2017.01.028},
volume = {33},
year = {2017}
}
@article{Wu2006,
abstract = {Layered Li[Li  0.2 Mn  0.54 Ni  0.13 Co  0.13 ]O  2  and Li[Li  0.1 Mn  0.43 Ni  0.23 Co  0.23 ]O  2  cathodes belonging to the Li[Li  (1-x)/3 Mn  x/3 Ni  x/3 Co  x/3 ]O  2  solid solution series between Li[Li  1/3 Mn  2/3 ]O  2  and LiCo  1/3 Ni  1/3 Mn  1/3 O  2  have been synthesized and characterized by charge-discharge measurements in lithium cells before and after modifying their surface with Al  2 O  3 . The surface-modified cathodes show significantly lower irreversible capacity loss (ICL) and higher discharge capacity with excellent cyclability compared to the unmodified counterparts. For example, surface modified Li[Li  0.2 Mn  0.54 Ni  0.13 Co  0.13 ]O  2  shows a remarkably high capacity of 285 mAh/g with an ICL of 41 mAh/g and good rate capability. This capacity value is much higher than that achieved with the previously known Li[Li  0.17 Mn  0.58 Ni  0.25 5]O  2  after similar surface modification ( {\textless} 255 mAh/g). {\textcopyright} 2006 The Electrochemical Society. All rights reserved.},
author = {Wu, Y. and Manthiram, A.},
doi = {10.1149/1.2180528},
file = {:Users/matt/references/Wu, Manthiram - 2006 - High capacity, surface-modified layered LiLi (1-x)3Mn (2-x)3Ni x3Co x3O 2 cathodes with low irreversible capacity.pdf:pdf},
issn = {10990062},
journal = {Electrochemical and Solid-State Letters},
number = {5},
pages = {221--224},
title = {{High capacity, surface-modified layered Li[Li (1-x)/3Mn (2-x)/3Ni x/3Co x/3]O 2 cathodes with low irreversible capacity loss}},
volume = {9},
year = {2006}
}
@article{Grau-Crespo2007,
abstract = {A methodology is presented, which reduces the number of site- occupancy configurations to be calculated when modelling site disorder in solids, by taking advantage of the crystal symmetry of the lattice. Within this approach, two configurations are considered equivalent when they are related by an isometric operation; a trial list of possible isometric transformations is provided by the group of symmetry operators in the parent structure, which is used to generate all configurations via atomic substitutions. We have adapted the equations for configurational statistics to operate in the reduced configurational space of the independent configurations. Each configuration in this space is characterized by its reduced energy, which includes not only its energy but also a contribution from its degeneracy in the complete configurational space, via an entropic term. The new computer program SOD (site- occupancy disorder) is presented, which performs this analysis in systems with arbitrary symmetry and any size of supercell. As a case study we use the distribution of cations in iron antimony oxide FeSbO4, where we also introduce some general considerations for the modelling of site- occupancy disorder in paramagnetic systems.},
author = {Grau-Crespo, R. and Hamad, S. and Catlow, C. R A and {De Leeuw}, N. H.},
doi = {10.1088/0953-8984/19/25/256201},
file = {:Users/matt/references/Grau-Crespo et al. - 2007 - Symmetry-adapted configurational modelling of fractional site occupancy in solids.pdf:pdf},
isbn = {0953-8984},
issn = {09538984},
journal = {Journal of Physics Condensed Matter},
number = {25},
pages = {1--16},
title = {{Symmetry-adapted configurational modelling of fractional site occupancy in solids}},
volume = {19},
year = {2007}
}
@article{Luo2016,
abstract = {Nano LettersDOI: 10.1021/acs.nanolett.6b03296},
author = {Luo, Kun and Roberts, Matthew R. and Hao, Rong and Guerrini, Niccol{\'{o}} and Liberti, Emanuela and Allen, Christopher S. and Kirkland, Angus I. and Bruce, Peter G.},
doi = {10.1021/acs.nanolett.6b03296},
file = {:Users/matt/references/Luo et al. - 2016 - One-Pot Synthesis of Lithium-Rich Cathode Material with Hierarchical Morphology.pdf:pdf},
issn = {15306992},
journal = {Nano Letters},
keywords = {Lithium-ion batteries,cathode materials,hierarchical morphology,porous materials},
number = {12},
pages = {7503--7508},
title = {{One-Pot Synthesis of Lithium-Rich Cathode Material with Hierarchical Morphology}},
volume = {16},
year = {2016}
}
@article{Hart2009,
abstract = {We present an algorithm for generating all derivative superstructures of a nonprimitive parent lattice. The algorithm has immediate application in important materials design problems such as modeling hexagonal-close-packed (hcp) alloys. Extending the work of Hart and Forcade Phys. Rev. B 77 224115 (2008) (which applies only to Bravais lattices), this approach applies to arbitrary multilattices. The algorithm enumerates superlattices and atomic configurations using permutation groups rather than direct geometric comparisons. The key concept is to use the quotient group associated with each superlattice to determine all unique atomic configurations. The algorithm is very efficient; the run time scales linearly with the number of unique structures found. We demonstrate the algorithm in the important case of hcp-derived superstructures. In the list of enumerated hexagonal-close-packed derivative superstructures, we predict several as-yet-unobserved structures as likely candidates for new intermetallic prototypes.},
author = {Hart, Gus L.W. and Forcade, Rodney W.},
doi = {10.1103/PhysRevB.80.014120},
file = {:Users/matt/references/Hart, Forcade - 2009 - Generating derivative structures from multilattices Algorithm and application to hcp alloys.pdf:pdf},
isbn = {9781844074389},
issn = {10980121},
journal = {Physical Review B - Condensed Matter and Materials Physics},
number = {1},
pages = {1--8},
pmid = {14775869},
title = {{Generating derivative structures from multilattices: Algorithm and application to hcp alloys}},
volume = {80},
year = {2009}
}
@article{Wagner2010,
abstract = {Electrification of the automobile provides a means of sustaining personal mobility in the face of petroleum resource limitations and environmental imperatives. Lithium ion (Li ion) batteries and hydrogen fuel cells provide pure-electrification solutions for different mass and usage segments of automotive application. Battery electric vehicles based on current and targeted Li ion battery technology will be limited to small-vehicle low-mileage-per-day applications; this is due to relatively low specific energy (kWh/kg) and long recharge time constraints. We briefly discuss new generations of Li ion positive and negative electrode intercalation compounds that are needed and under development to achieve energy storage density, durability, and cost targets. Lithium−air batteries give promise of extending the range, but scientists and engineers must surmount a plethora of challenges if growing research investments in this area are to prove effective. Hydrogen fuel cell vehicles have demonstrated the required ∼3...},
author = {Wagner, Frederick T. and Lakshmanan, Balasubramanian and Mathias, Mark F.},
doi = {10.1021/jz100553m},
file = {:Users/matt/references/Wagner, Lakshmanan, Mathias - 2010 - Electrochemistry and the future of the automobile.pdf:pdf},
isbn = {1948-7185},
issn = {19487185},
journal = {Journal of Physical Chemistry Letters},
number = {14},
pages = {2204--2219},
title = {{Electrochemistry and the future of the automobile}},
volume = {1},
year = {2010}
}
@article{Dunn2011a,
abstract = {The increasing interest in energy storage for the grid can be attributed to multiple factors, including the capital costs of managing peak demands, the investments needed for grid reliability, and the integration of renewable energy sources. Although existing energy storage is dominated by pumped hydroelectric, there is the recognition that battery systems can offer a number of high-value opportunities, provided that lower costs can be obtained. The battery systems reviewed here include sodium-sulfur batteries that are commercially available for grid applications, redox-flow batteries that offer low cost, and lithium-ion batteries whose development for commercial electronics and electric vehicles is being applied to grid storage. T he August 2003 blackout in the Northeast and the recent September 2011 power fail-ure that extended from Southern Califor-nia to Mexico and Arizona are two of the more widely publicized examples in which power outages affected many millions of consumers. From a broader perspective, such power out-age events underscore the complex set of issues associated with the generation and use of elec-tricity: the reliability of the grid, the use of fossil fuels and related carbon emissions, the develop-ment of electric vehicles to decrease dependence on foreign oil, and the increased deployment of renewable energy resources. Underlying these considerations is the recognition that inexpen-sive and reliable energy is vital for economic development. Moreover, most of these issues are international in scope, with the additional caveat that worldwide demand for electricity is projected to double by 2050. Electrical energy storage (EES) cannot pos-sibly address all of these matters. However, ener-gy storage does offer a well-established approach for improving grid reliability and utilization. Whereas transmission and distribution systems are responsible for moving electricity over dis-tances to end users, the EES systems involve a time dimension, providing electricity when it is needed. A recent study identified a number of high-value applications for energy storage, ranging from the integration of renewable energy sources to power quality and reliability (1). De-spite the anticipated benefits and needs, there are relatively few storage installations in opera-tion in the United States. Only {\~{}}2.5{\%} of the total electric power delivered in the United States uses energy storage, most of which is limited to pumped hydroelectric storage. This is far below the energy storage levels in Europe (10{\%}) and Japan (15{\%}), where more favorable economics and policies are in place (2). Energy storage technologies available for large-scale applications can be divided into four types: mechanical, electrical, chemical, and elec-trochemical (3). Pumped hydroelectric systems account for 99{\%} of a worldwide storage capac-ity of 127,000 MW of discharge power. Com-pressed air storage is a distant second at 440 MW. The characteristics for several of these EES sys-tems in terms of power rating, which identifies potential applications, and duration of discharge are illustrated in Fig. 1. Potential grid applications range from frequency regulation and load fol-lowing, for which short response times are needed,},
author = {Dunn, Bruce and Dunn, Bruce and Kamath, Haresh and Tarascon, Jean-marie},
doi = {10.1126/science.1212741},
file = {:Users/matt/references/Dunn et al. - 2011 - Electrical energy storage for the gridfor the Grid A Battery of choices.pdf:pdf},
isbn = {0036-8075},
issn = {0036-8075},
journal = {Science Magazine},
number = {6058},
pages = {928--936},
pmid = {22096188},
title = {{Electrical energy storage for the gridfor the Grid : A Battery of choices}},
volume = {334},
year = {2011}
}
@article{Chen2016a,
abstract = {Lithium-rich oxide electrodes with layered structures have attracted considerable interest because they can deliver high energy densities for lithium-ion batteries. However, there is significant debate regarding their redox chemistry. It is apparent that the mechanism of lithium extraction from lithium-rich Li2MnO3 is not fully understood, especially in relation to the observed O2 evolution and structural transformation. Here, delithiation and kinetic processes in Li2MnO3 are investigated using ab initio simulation techniques employing high level hybrid functionals as they reproduce accurately the electronic structure of oxygen hole states. We show that Li extraction is charge-compensated by oxidation of the oxide anion, so that the overall delithiation reaction involves lattice oxygen loss. Localized holes on oxygen (O–) are formed as the first step but are not stable leading to oxygen dimerization (with O–O ∼ 1.3 {\AA}) and eventually to the formation of molecular O2. Oxygen dimerization facilitates Mn migr...},
author = {Chen, Hungru and Islam, M. Saiful},
doi = {10.1021/acs.chemmater.6b02870},
file = {:Users/matt/references/Chen, Islam - 2016 - Lithium extraction mechanism in Li-rich Li2MnO3involving oxygen hole formation and dimerization.pdf:pdf},
issn = {15205002},
journal = {Chemistry of Materials},
number = {18},
pages = {6656--6663},
title = {{Lithium extraction mechanism in Li-rich Li2MnO3involving oxygen hole formation and dimerization}},
volume = {28},
year = {2016}
}
@article{Ellis2010a,
abstract = {Positive electrodes for Li-ion and lithium batteries (also termed "cathodes") have been under intense scrutiny since the advent of the Li-ion cell in 1991. This is especially true in the past decade. Early on, carbonaceous materials dominated the negative electrode and hence most of the possible improvements in the cell were anticipated at the positive terminal; on the other hand, major developments in negative electrode materials made in the last portion of the decade with the introduction of nanocomposite Sn/C/Co alloys and Si-C composites have demanded higher capacity positive electrodes to match. Much of this was driven by the consumer market for small portable electronic devices. More recently, there has been a growing interest in developing Li-sulfur and Li-air batteries that have the potential for vastly increased capacity and energy density, which is needed to power large-scale systems. These require even more complex assemblies at the positive electrode in order to achieve good properties. This review provides an overview of the major developments in the area of positive electrode materials in both Li-ion and Li batteries in the past decade, and particularly in the past few years. Highlighted are concepts in solid-state chemistry and nanostructured materials that conceptually have provided new opportunities for materials scientists for tailored design that can be extended to many different electrode materials.},
author = {Ellis, Brian L. and Lee, Kyu Tae and Nazar, Linda F.},
doi = {10.1021/cm902696j},
file = {:Users/matt/references/Ellis, Lee, Nazar - 2010 - Positive electrode materials for Li-Ion and Li-batteries(2).pdf:pdf},
issn = {08974756},
journal = {Chemistry of Materials},
number = {3},
pages = {691--714},
title = {{Positive electrode materials for Li-Ion and Li-batteries}},
volume = {22},
year = {2010}
}
@article{Cheng2017,
abstract = {The lithium metal battery is strongly considered to be one of the most promising candidates for high-energy-density energy storage devices in our modern and technology-based society. However, uncontrollable lithium dendrite growth induces poor cycling efficiency and severe safety concerns, dragging lithium metal batteries out of practical applications. This review presents a comprehensive overview of the lithium metal anode and its dendritic lithium growth. First, the working principles and technical challenges of a lithium metal anode are underscored. Specific attention is paid to the mechanistic understandings and quantitative models for solid electrolyte interphase (SEI) formation, lithium dendrite nucleation, and growth. On the basis of previous theoretical understanding and analysis, recently proposed strategies to suppress dendrite growth of lithium metal anode and some other metal anodes are reviewed. A section dedicated to the potential of full-cell lithium metal batteries for practical applicatio...},
author = {Cheng, Xin Bing and Zhang, Rui and Zhao, Chen Zi and Zhang, Qiang},
doi = {10.1021/acs.chemrev.7b00115},
file = {:Users/matt/references/Cheng et al. - 2017 - Toward Safe Lithium Metal Anode in Rechargeable Batteries A Review.pdf:pdf},
issn = {15206890},
journal = {Chemical Reviews},
number = {15},
pages = {10403--10473},
title = {{Toward Safe Lithium Metal Anode in Rechargeable Batteries: A Review}},
volume = {117},
year = {2017}
}
@article{Lapping2018,
author = {Lapping, Jacob G. and Delp, Samuel A. and Allen, Joshua L. and Allen, Jan L. and Freeland, John W. and Johannes, Michelle D. and Hu, Linhua and Tran, Dat T. and Jow, T. Richard and Cabana, Jordi},
doi = {10.1021/acs.chemmater.7b04739},
file = {:Users/matt/references/Lapping et al. - 2018 - Changes in Electronic Structure upon Li Deintercalation from LiCoPO sub4sub Derivatives.pdf:pdf},
issn = {0897-4756},
journal = {Chemistry of Materials},
number = {6},
pages = {1898--1906},
title = {{Changes in Electronic Structure upon Li Deintercalation from LiCoPO {\textless}sub{\textgreater}4{\textless}/sub{\textgreater} Derivatives}},
url = {http://pubs.acs.org/doi/10.1021/acs.chemmater.7b04739},
volume = {30},
year = {2018}
}
@article{KempaiahDevaraju2015,
abstract = {Structural studies of high voltage cathode materials are necessary to understand their chemistry to improve the electrochemical performance for applications in lithium ion batteries. LiNiPO 4 nanorods and nanoplates are synthesized via a one pot synthesis using supercritical fluid process at 450 o C for 10 min. The X-ray diffraction (XRD) analysis confirmed that LiNiPO 4 phase is well crystallized, phase purity supported by energy dispersive spectroscopy (EDS) and elemental mapping by scanning electron transmission electron microscopy (STEM). For the first time, we have carried out direct visualization of atom-by-atom structural observation of LiNiPO 4 nanomaterials using high-angle annular dark-field (HAADF) and annular bright-field (ABF) scanning transmission electron microscopy (STEM) analysis. The Rietveld refinement analysis was performed to find out the percentage of antisite defects presents in LiNiPO 4 nanoplates and about 11{\%} of antisite defects were found. Here, we provide the direct evidence for the presence of Ni atoms in Li sites and Li in Ni sites as an antisite defects are provided for understanding of electrochemical behavior of high voltage Li ion battery cathode materials. Development of high energy storage systems are necessary to fulfill the energy demand of the world and also to solve the problems related to climate change and shortage of fossil fuels. At present, the research on investigation of next generation of electrode materials are a hot research topic after the suc-cessful commercial application of LiCoO 2 . Lithium-ion batteries are considered as cheap energy storage technology because they offer great energy storage systems and they show promising applications in hybrid electric vehicles, portable electronics and electric vehicles 1–5},
author = {{Kempaiah Devaraju}, Murukanahally and {Duc Truong}, Quang and Hyodo, Hiroshi and Sasaki, Yoshikazu and Honma, Itaru},
doi = {10.1038/srep11041},
file = {:Users/matt/references/Kempaiah Devaraju et al. - 2015 - Synthesis, characterization and observation of antisite defects in LiNiPO 4 nanomaterials.pdf:pdf},
issn = {20452322},
journal = {Scientific Reports},
number = {June},
pages = {1--8},
publisher = {Nature Publishing Group},
title = {{Synthesis, characterization and observation of antisite defects in LiNiPO 4 nanomaterials}},
url = {http://dx.doi.org/10.1038/srep11041},
volume = {5},
year = {2015}
}
@article{Seo2016,
abstract = {Lithium-ion batteries are now reaching the energy density limits set by their electrode materials, requiring new paradigms for Li(+) and electron hosting in solid-state electrodes. Reversible oxygen redox in the solid state in particular has the potential to enable high energy density as it can deliver excess capacity beyond the theoretical transition-metal redox-capacity at a high voltage. Nevertheless, the structural and chemical origin of the process is not understood, preventing the rational design of better cathode materials. Here, we demonstrate how very specific local Li-excess environments around oxygen atoms necessarily lead to labile oxygen electrons that can be more easily extracted and participate in the practical capacity of cathodes. The identification of the local structural components that create oxygen redox sets a new direction for the design of high-energy-density cathode materials.},
author = {Seo, Dong Hwa and Lee, Jinhyuk and Urban, Alexander and Malik, Rahul and Kang, Shinyoung and Ceder, Gerbrand},
doi = {10.1038/nchem.2524},
file = {:Users/matt/references/Seo et al. - 2016 - The structural and chemical origin of the oxygen redox activity in layered and cation-disordered Li-excess cathode m.pdf:pdf},
issn = {17554349},
journal = {Nature Chemistry},
number = {7},
pages = {692--697},
publisher = {Nature Publishing Group},
title = {{The structural and chemical origin of the oxygen redox activity in layered and cation-disordered Li-excess cathode materials}},
url = {http://dx.doi.org/10.1038/nchem.2524},
volume = {8},
year = {2016}
}
@article{Gonzalo2013,
abstract = {Li3FeF6 has attracted recent interest as a promising positive electrode for rechargeable lithium batteries. The defect chemistry and cation doping behaviour of the alpha- and beta-polymorphs of Li3FeF6 have been investigated by advanced atomistic modelling techniques. Our simulations show good reproduction of both monoclinic (alpha) and orthorhombic (beta) experimental structures, which are related to the cryolite crystal structure. The most favourable defect types are found to be the Li Frenkel and off-stoichiometry (Li-excess) disorder, suggesting that interstitial lithium is possible in the cryolite structure, and is important in rationalizing the lithium intercalation chemistry. Monovalent dopant substitution for Li and divalent substitution for Fe are energetically favourable, and could be a synthesis strategy to optimise the electrochemical behaviour of Li3FeF6.},
author = {Gonzalo, Elena and Kuhn, Alois and Garc{\'{i}}a-Alvarado, Flaviano and Islam, M. Saiful},
doi = {10.1039/c3ta10630f},
file = {:Users/matt/references/Gonzalo et al. - 2013 - Defect and dopant properties of the $\alpha$- And $\beta$-polymorphs of the Li3FeF6lithium battery material.pdf:pdf},
isbn = {2050-7488},
issn = {20507488},
journal = {Journal of Materials Chemistry A},
number = {22},
pages = {6588--6592},
pmid = {21197172},
title = {{Defect and dopant properties of the $\alpha$- And $\beta$-polymorphs of the Li3FeF6lithium battery material}},
volume = {1},
year = {2013}
}
@article{Bartok2010,
abstract = {We introduce a class of interatomic potential models that can be automatically generated from data consisting of the energies and forces experienced by atoms, derived from quantum mechanical calculations. The resulting model does not have a fixed functional form and hence is capable of modeling complex potential energy landscapes. It is systematically improvable with more data. We apply the method to bulk carbon, silicon and germanium and test it by calculating properties of the crystals at high temperatures. Using the interatomic potential to generate the long molecular dynamics trajectories required for such calculations saves orders of magnitude in computational cost.},
archivePrefix = {arXiv},
arxivId = {0910.1019},
author = {Bart{\'{o}}k, Albert P. and Payne, Mike C. and Kondor, Risi and Cs{\'{a}}nyi, G{\'{a}}bor},
doi = {10.1103/PhysRevLett.104.136403},
eprint = {0910.1019},
file = {:Users/matt/references/Bart{\'{o}}k et al. - 2010 - Gaussian approximation potentials The accuracy of quantum mechanics, without the electrons.pdf:pdf},
isbn = {0031-9007},
issn = {00319007},
journal = {Physical Review Letters},
number = {13},
pages = {1--4},
pmid = {20481899},
title = {{Gaussian approximation potentials: The accuracy of quantum mechanics, without the electrons}},
volume = {104},
year = {2010}
}
@article{Bruce2012,
abstract = {Li-ion batteries have transformed portable electronics and will play a key role in the electrification of transport. However, the highest energy storage possible for Li-ion batteries is insufficient for the long-term needs of society, for example, extended-range electric vehicles. To go beyond the horizon of Li-ion batteries is a formidable challenge; there are few options. Here we consider two: Li-air (O(2)) and Li-S. The energy that can be stored in Li-air (based on aqueous or non-aqueous electrolytes) and Li-S cells is compared with Li-ion; the operation of the cells is discussed, as are the significant hurdles that will have to be overcome if such batteries are to succeed. Fundamental scientific advances in understanding the reactions occurring in the cells as well as new materials are key to overcoming these obstacles. The potential benefits of Li-air and Li-S justify the continued research effort that will be needed.},
archivePrefix = {arXiv},
arxivId = {{\_}cambardella Formation and Decomposition},
author = {Bruce, Peter G. and Freunberger, Stefan A. and Hardwick, Laurence J. and Tarascon, Jean Marie},
doi = {10.1038/nmat3191},
eprint = {{\_}cambardella Formation and Decomposition},
file = {:Users/matt/references/Bruce et al. - 2012 - Li-O2 and LigS batteries with high energy storage.pdf:pdf},
isbn = {1476-1122},
issn = {14764660},
journal = {Nature Materials},
number = {1},
pages = {19--29},
pmid = {22169914},
title = {{Li-O2 and LigS batteries with high energy storage}},
url = {http://www.nature.com/articles/nmat3191},
volume = {11},
year = {2012}
}
@article{Wang2015,
abstract = {A disordered rocksalt Li-excess cathode material, Li1.25Nb0.25Mn0.5O2, was synthesized and investigated. It shows a large initial discharge capacity of 287mAhg−1 in the first cycle, which is much higher than the theoretical capacity of 146mAhg−1 based on the Mn3+/Mn4+ redox reaction. In situ X-ray diffraction (XRD) demonstrates that the compound remains cation-disordered during the first cycle. Electron energy loss spectroscopy (EELS) suggests that Mn and O are likely to both be redox active, resulting in the large reversible capacity. Our results show that Li1.25Nb0.25Mn0.5O2 is a promising cathode material for high capacity Li-ion batteries and that reversible oxygen redox in the bulk may be a viable way forward to increase the energy density of lithium-ion batteries.},
author = {Wang, Rui and Li, Xin and Liu, Lei and Lee, Jinhyuk and Seo, Dong-Hwa and Bo, Shou-Hang and Urban, Alexander and Ceder, Gerbrand},
doi = {10.1016/j.elecom.2015.08.003},
file = {:Users/matt/references/Wang et al. - 2015 - A Disordered Rock-salt Li-excess Cathode Material with High Capacity and Substantial Oxygen Redox Activity Li1.25Nb.pdf:pdf},
journal = {Electrochemistry Communications},
keywords = {lithium ion batteries},
pages = {70--73},
title = {{A Disordered Rock-salt Li-excess Cathode Material with High Capacity and Substantial Oxygen Redox Activity: Li1.25Nb0.25Mn0.5O2}},
volume = {60},
year = {2015}
}
@article{Famprikis2019,
author = {Famprikis, Theodosios and Canepa, Pieremanuele and Dawson, James A. and Islam, M. Saiful and Masquelier, Christian},
doi = {10.1038/s41563-019-0431-3},
file = {:Users/matt/references/Famprikis et al. - 2019 - Fundamentals of inorganic solid-state electrolytes for batteries.pdf:pdf},
issn = {1476-1122},
journal = {Nature Materials},
publisher = {Springer US},
title = {{Fundamentals of inorganic solid-state electrolytes for batteries}},
url = {http://www.nature.com/articles/s41563-019-0431-3},
year = {2019}
}
@article{Hart2008,
abstract = {We present an algorithm for generating all derivative superstructures—for arbitrary parent structures and for any number of atom types. This algorithm enumerates superlattices and atomic configurations in a geometryindependent way. The key concept is to use the quotient group associated with each superlattice to determine all unique atomic configurations. The run time of the algorithm scales linearly with the number of unique structures found.},
archivePrefix = {arXiv},
arxivId = {0804.3544},
author = {Hart, Gus L.W. and Forcade, Rodney W.},
doi = {10.1103/PhysRevB.77.224115},
eprint = {0804.3544},
file = {:Users/matt/references/Hart, Forcade - 2008 - Algorithm for generating derivative structures.pdf:pdf},
isbn = {1098-0121},
issn = {10980121},
journal = {Physical Review B - Condensed Matter and Materials Physics},
number = {22},
pages = {1--12},
title = {{Algorithm for generating derivative structures}},
volume = {77},
year = {2008}
}
@article{Ceder2018,
author = {Ceder, Gerbrand and Kim, Hyunchul and Shi, Tan and Bo, Shou-Hang and {Sai Gautam}, Gopalakrishnan and Xiao, Penghao and Chakarawet, Khetpakorn and Kwon, Deok-Hwang},
doi = {10.1021/acs.chemmater.8b03490},
file = {:Users/matt/references/Ceder et al. - 2018 - Shear-Assisted Formation of Cation-Disordered Rocksalt NaMO 2 (M = Fe or Mn).pdf:pdf},
issn = {0897-4756},
journal = {Chemistry of Materials},
number = {24},
pages = {8811--8821},
publisher = {American Chemical Society},
title = {{ Shear-Assisted Formation of Cation-Disordered Rocksalt NaMO 2 (M = Fe or Mn) }},
volume = {30},
year = {2018}
}
@article{Scrosati2010,
abstract = {Lithium batteries are characterized by high specific energy, high efficiency and long life. These unique properties have made lithium batteries the power sources of choice for the consumer electronics market with a production of the order of billions of units per year. These batteries are also expected to find a prominent role as ideal electrochemical storage systems in renewable energy plants, as well as power systems for sustainable vehicles, such as hybrid and electric vehicles. However, scaling up the lithium battery technology for these applications is still problematic since issues such as safety, costs, wide operational temperature and materials availability, are still to be resolved. This review focuses first on the present status of lithium battery technology, then on its near future development and finally it examines important new directions aimed at achieving quantum jumps in energy and power content. ?? 2009 Elsevier B.V. All rights reserved.},
archivePrefix = {arXiv},
arxivId = {0935-9648/97/0302-O23},
author = {Scrosati, Bruno and Garche, J{\"{u}}rgen},
doi = {10.1016/j.jpowsour.2009.11.048},
eprint = {97/0302-O23},
file = {:Users/matt/references/Scrosati, Garche - 2010 - Lithium batteries Status, prospects and future.pdf:pdf},
isbn = {0378-7753},
issn = {03787753},
journal = {Journal of Power Sources},
keywords = {Anode,Cathode,Electrolyte,Lithium batteries,New materials},
number = {9},
pages = {2419--2430},
pmid = {12705676},
primaryClass = {0935-9648},
title = {{Lithium batteries: Status, prospects and future}},
volume = {195},
year = {2010}
}
@article{Nitta2015,
abstract = {This review covers key technological developments and scientific challenges for a broad range of Li-ion battery electrodes. Periodic table and potential/capacity plots are used to compare many families of suitable materials. Performance characteristics, current limitations, and recent breakthroughs in the development of commercial intercalation materials such as lithium cobalt oxide (LCO), lithium nickel cobalt manganese oxide (NCM), lithium nickel cobalt aluminum oxide (NCA), lithium iron phosphate (LFP), lithium titanium oxide (LTO) and others are contrasted with that of conversion materials, such as alloying anodes (Si, Ge, Sn, etc.), chalcogenides (S, Se, Te), and metal halides (F, Cl, Br, I). New polyanion cathode materials are also discussed. The cost, abundance, safety, Li and electron transport, volumetric expansion, material dissolution, and surface reactions for each type of electrode materials are described. Both general and specific strategies to overcome the current challenges are covered and categorized.},
author = {Nitta, Naoki and Wu, Feixiang and Lee, Jung Tae and Yushin, Gleb},
doi = {10.1016/j.mattod.2014.10.040},
file = {:Users/matt/references/Nitta et al. - 2015 - Li-ion battery materials Present and future.pdf:pdf},
issn = {18734103},
journal = {Materials Today},
number = {5},
pages = {252--264},
publisher = {Elsevier Ltd.},
title = {{Li-ion battery materials: Present and future}},
url = {http://dx.doi.org/10.1016/j.mattod.2014.10.040},
volume = {18},
year = {2015}
}
@article{Dawson2018b,
abstract = {Li- and Na-rich anti-perovskites are receiving increasing attention as high-performance solid electrolytes for applications within all-solid-state batteries. The defect chemistry and ionic transport in a wide range of Li3–xNaxOCl1–yBry compositions are examined using advanced materials modeling techniques. Our calculations indicate that alkali-halide Schottky defect pairs are the dominant type of intrinsic disorder in these materials. Li-ion conductivity is shown to significantly exceed Na-ion conductivity, with the highest conductivities found for Li3OCl and Li3OBr. The effect of Cl/Br mixing on conductivity is shown to be small but could be used to fine-tune the activation energy. Both low conductivities and high activation energy barriers are found for the mixed Li/Na systems, which suggests that they would make poor solid electrolytes. The results presented here will aid the future optimization of anti-perovskite materials for solid electrolyte applications.},
author = {Dawson, James A. and Chen, Hungru and {Saiful Islam}, M.},
doi = {10.1021/acs.jpcc.8b08208},
file = {:Users/matt/references/Dawson, Chen, Saiful Islam - 2018 - Composition Screening of Lithium- and Sodium-Rich Anti-Perovskites for Fast-Conducting Solid Electro.pdf:pdf},
issn = {19327455},
journal = {Journal of Physical Chemistry C},
number = {42},
pages = {23978--23984},
publisher = {American Chemical Society},
title = {{Composition Screening of Lithium- and Sodium-Rich Anti-Perovskites for Fast-Conducting Solid Electrolytes}},
volume = {122},
year = {2018}
}
@article{Csernica2019,
abstract = {R eversible redox chemistry in solids under highly oxidizing conditions (for example versus H 2 /H + , Li/Li + or O 2) is a powerful tool in (electro)chemical systems, increasing the catalytic activity of oxygen evolution and methane functionalization (elec-tro)catalysts as well as the energy and power densities of lithium-ion batteries (LIBs) 1. In LIBs in particular, employing high-voltage redox has been identified as a promising avenue to meeting the energy density demands of next-generation technologies such as plug-in electric vehicles. Recently, anionic oxygen redox has been shown to offer access to substantial high-voltage (de)intercalation capacity in a range of electrode materials 2-7 , spurring an intense research effort to understand this phenomenon. While many oxygen-redox-active materials have been developed, they almost universally exhibit a host of irreversible electrochemical behaviours such as voltage hysteresis and voltage fade 8. This is most notable in the anion-redox-active Li-rich layered oxides, Li 1+x M 1−x O 2 (M is a transition metal (TM) or non-TM such as Al, Sn or Mg), which exhibit capacities approaching 300 mAh g −1 but have yet to achieve commercial success due to such electrochemical behaviours 5,9. It has been shown both experimentally 10-12 and from first-principles thermodynamics 13 that the migration of M into empty Li sites 9-creating structural disorder in the form of M Li-V M antisite-cation-vacancy point-defect pairs-is at the root of voltage profile evolution and depression, particularly during the first cycle. Oxygen redox has separately been shown to trigger voltage hysteresis and sluggish kinetics 8,14 , with the implication being that oxygen redox and TM migration-vacancy formation are often intrinsically linked. Indeed, coupling between oxygen redox, cation migration and voltage hysteresis was recently observed 6. However, under the two primary models that have emerged to describe the nature of the lattice oxygen in these materials (either an approximately 2.5 {\AA} peroxo-like O 2 n-dimer 3,15 or an isolated O-anion 4,5,16), it is unclear as to why the oxidation of oxygen should lead to the correlated structural transformations and voltage hysteresis. It has been argued qualitatively that the oxidation of oxygen destabilizes the layered structure 2,15 ; however, a robust understanding of the materials design criteria for achieving structurally and electrochemically reversible anion redox remains elusive. In approaching this issue, we turn to layered Li 2 IrO 3 (equiva-lently, Li[Li 0.33 Ir 0.67 ]O 2 or LIO), which is reported to exhibit anion redox, yet unlike other Li-rich layered oxides exhibits highly reversible structural and electrochemical behaviour during cycling 15,17. Upon substituting redox-inactive Sn for Ir, the solid-solution material Li 2 Ir 1−y Sn y O 3 (LISO) forms M Li-V M defects during charge, accompanied by voltage hysteresis during subsequent cycling that is typical of other anion-redox-active oxides 15. This tunability makes LIO/LISO an ideal model system for studying the link between anion redox, local structure and irreversible electrochemistry. Reversible high-voltage redox chemistry is an essential component of many electrochemical technologies, from (electro)cata-lysts to lithium-ion batteries. Oxygen-anion redox has garnered intense interest for such applications, particularly lithium-ion batteries, as it offers substantial redox capacity at more than 4 V versus Li/Li + in a variety of oxide materials. However, oxidation of oxygen is almost universally correlated with irreversible local structural transformations, voltage hysteresis and voltage fade, which currently preclude its widespread use. By comprehensively studying the Li 2−x Ir 1−y Sn y O 3 model system, which exhibits tunable oxidation state and structural evolution with y upon cycling, we reveal that this structure-redox coupling arises from the local stabilization of short approximately 1.8 {\AA} metal-oxygen $\pi$ bonds and approximately 1.4 {\AA} O-O dimers during oxygen redox, which occurs in Li 2−x Ir 1−y Sn y O 3 through ligand-to-metal charge transfer. Crucially, formation of these oxidized oxygen species necessitates the decoordination of oxygen to a single covalent bonding partner through formation of vacancies at neighbouring cation sites, driving cation disorder. These insights establish a point-defect explanation for why anion redox often occurs alongside local structural disordering and voltage hysteresis during cycling. Our findings offer an explanation for the unique electrochemical properties of lithium-rich layered oxides, with implications generally for the design of materials employing oxygen redox chemistry. NaTurE MaTEriaLS | www.nature.com/naturematerials},
author = {Csernica, Peter M. and Passarello, Donata and Nordlund, Dennis and Gent, William E. and Yang, Wanli and Seo, Dong-Hwa and Xiao, Penghao and Ceder, Gerbrand and Wu, Jinpeng and Prendergast, David and Lim, Kipil and Stone, Kevin H. and Chueh, William C. and Takacs, Christopher J. and Sun, Cheng-Jun and Hong, Jihyun and Toney, Michael F.},
doi = {10.1038/s41563-018-0276-1},
file = {:Users/matt/references/Csernica et al. - 2019 - Metal–oxygen decoordination stabilizes anion redox in Li-rich oxides.pdf:pdf},
isbn = {4156301802761},
issn = {1476-1122},
journal = {Nature Materials},
publisher = {Springer US},
title = {{Metal–oxygen decoordination stabilizes anion redox in Li-rich oxides}},
url = {http://dx.doi.org/10.1038/s41563-018-0276-1},
year = {2019}
}
@article{Liu2018,
abstract = {With the depletion of fossil fuels and the pollution of environment, it is urgent to develop renewable energy technologies to replace the traditional fossil fuels and satisfy the environmental needs. Nanofiberous materials (NFMs) have been widely used in electrochemical energy storage devices in recent years and considered to be promising candidates to address these critical issues because of their excellent properties, such as extremely large surface area, high length/diameter ratio, good flexibility, high porosity, and multiple functionalities. Electrospinning is a particularly low cost, simple, and versatile method to produce nanofibers from various kinds of materials, and the improved coaxial electrospinning can fabricate nanotubes and core/shell structural nanofibers. This review highlights research into the use of electrospinning to create nanofibers for the applications in energy-related devices, mainly including dye-sensitized solar cells, fuel cells, lithium-ion batteries, lithium-sulfur batteries, sodium-ion batteries, and supercapacitors. Additionally, the application of NFMs derived from electrospinning in other areas, such as hydrogen storage and lithium-air batteries, are also discussed. At last, the limitations and future prospects for large-scale applications of NFMs by electrospinning are proposed.},
author = {Liu, Qin and Zhu, Jinghui and Zhang, Liwen and Qiu, Yejun},
doi = {10.1016/j.rser.2017.05.281},
file = {:Users/matt/references/Liu et al. - 2018 - Recent advances in energy materials by electrospinning.pdf:pdf},
isbn = {1361-6528 (Electronic)$\backslash$r0957-4484 (Linking)},
issn = {18790690},
journal = {Renewable and Sustainable Energy Reviews},
keywords = {Electrospinning,Energy-related device,Excellent performance,Nanofiberous materials},
number = {September 2016},
pages = {1825--1858},
pmid = {19661572},
publisher = {Elsevier Ltd},
title = {{Recent advances in energy materials by electrospinning}},
url = {https://doi.org/10.1016/j.rser.2017.05.281},
volume = {81},
year = {2018}
}
@misc{BroadbandGenie2015,
author = {{Broadband Genie}},
file = {:Users/matt/references/Broadband Genie - 2015 - How do you rate the importance of the following feature Battery life.pdf:pdf},
title = {{How do you rate the importance of the following feature? Battery life.}},
url = {https://www.statista.com/statistics/518061/uk-importance-of-smartphone-battery-life-survey/},
urldate = {2018-08-31},
year = {2015}
}
@article{Shi2013,
abstract = {MgO-coated Li[Li0.2Mn0.54Ni0.13Co 0.13]O2 was synthesized via melting impregnation method followed by a solid state reaction. Transmission electron microscopy (TEM) and X-ray photoelectron spectroscopy (XPS) show that the MgO layer is well coated on the surface of the layered oxide particles. Although the initial discharge capacity of Li[Li0.2Mn0.54Ni0.13Co 0.13]O2 with proper MgO modification decreases compared to the bare one, the 2 wt.{\%} MgO coated cathode exhibits the excellent cycling stability with capacity retention of 96.4{\%} at a current density of 200 mA g -1 after 100 cycles at room temperature and 94.3{\%} after 50 cycles at 60 °C. Electrochemical impedance spectroscopy (EIS) shows that the thin MgO layer mainly reduces the charge transfer resistance and stabilizes the surface structure of active material during cycling. Melting impregnation method is promising for MgO coating to improving the cycling stability of Li-rich layered oxide cathode for Li-ion batteries. {\textcopyright} 2012 Elsevier Ltd. All rights reserved.},
author = {Shi, S. J. and Tu, J. P. and Tang, Y. Y. and Liu, X. Y. and Zhang, Y. Q. and Wang, X. L. and Gu, C. D.},
doi = {10.1016/j.electacta.2012.10.111},
file = {:Users/matt/references/Shi et al. - 2013 - Enhanced cycling stability of LiLi0.2Mn0.54Ni 0.13Co0.13O2 by surface modification of MgO with melting impregnation.pdf:pdf},
issn = {00134686},
journal = {Electrochimica Acta},
keywords = {Li-rich lithium nickel cobalt manganese oxide,Lithium ion battery,Magnesium oxide layer,Melting impregnation method},
pages = {671--679},
title = {{Enhanced cycling stability of Li[Li0.2Mn0.54Ni 0.13Co0.13]O2 by surface modification of MgO with melting impregnation method}},
volume = {88},
year = {2013}
}
@book{Jensen2007,
archivePrefix = {arXiv},
arxivId = {arXiv:1011.1669v3},
author = {Barrila, X and Solivab, R},
booktitle = {Wiley},
doi = {10.1039/B613461K},
edition = {2},
eprint = {arXiv:1011.1669v3},
file = {:Users/matt/references/Barrila, Solivab - 2007 - Introduction to Computational Chemistry.pdf:pdf},
isbn = {9780470011867},
issn = {1742-206X},
pmid = {17216047},
title = {{Introduction to Computational Chemistry}},
year = {2007}
}
@article{Kiani2011,
abstract = {Micro- and nano-particles of LiMn2O4 are synthesized from micro- and nano-particles of MnO2, respectively. Synthesis of MnO2 in the presence of stirrer leads to micro-particles, however, in the presence of ultrasonic waves nano-particles obtained. Both micro- and nano-particles prepared are converted to LiMn2O4. The products are characterized by X-ray diffraction (XRD), Scanning Electron Microscopy (SEM) and measurement of surface area (BET). The electrochemical properties of these materials as a cathode in a lithium battery are examined by using the cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS) and galvanostatic charge/discharge tests. The obtained voltammograms show a pair of oxidation peaks and a pair of reduction peaks with better reversibility for nano-particles. Nyquist plots show lower charge transfer resistance for nano-particles compared with micro-one. Battery charge and discharge test is carried out at different constant currents. It is found that the LiMn2O4 micro- and nano-particles deliver 85 and 146 mAh g−1 (3.0–4.5 V) in the first cycle and 62 and 141 mAh g−1 discharge capacity after 50 cycles, respectively. The micro-particles suffer from capacity fading but the nano-particles show much improved capacity retention (24{\%}). LiMn2O4 nano-particles exhibit the better rate of performance in comparison with the micro-one.},
archivePrefix = {arXiv},
arxivId = {arXiv:1011.1669v3},
author = {Kiani, M. A. and Mousavi, M. F. and Rahmanifar, M. S.},
doi = {10.1039/c1ee01598b},
eprint = {arXiv:1011.1669v3},
file = {:Users/matt/references/Kiani, Mousavi, Rahmanifar - 2011 - Synthesis of nano- and micro-particles of LiMn2O4 Electrochemical investigation and assessment as a.pdf:pdf},
isbn = {1754-5692},
issn = {14523981},
journal = {International Journal of Electrochemical Science},
keywords = {LiMn2O4,Lithium battery,Nano-particles,Sonochemical method},
number = {7},
pages = {2581--2595},
pmid = {249381300001},
title = {{Synthesis of nano- and micro-particles of LiMn2O4: Electrochemical investigation and assessment as a cathode in li battery}},
volume = {6},
year = {2011}
}
@article{Tarascon2016,
abstract = {The Li-ion battery (LIB) was first commercialized by SONY in 19911. In the twenty five years that have passed, LIB technology has changed the world by enabling numerous technological advances in portability and mobility, and is intimately tied into future energy management strategies for protecting our planet. How did this happen? Having been part of this adventure since the early stages, I will here recall through a few examples how this technology came to light, how people by challenging each others have been able to bring it where it is and how exciting but also thoughtful this adventure was.},
author = {Tarascon, J. M.},
doi = {10.1149/2.F08163if},
file = {:Users/matt/references/Tarascon - 2016 - The Li-Ion Battery 25 Years of Exciting and Enriching Experiences.pdf:pdf},
issn = {1064-8208},
journal = {Interface magazine},
number = {3},
pages = {79--83},
title = {{The Li-Ion Battery: 25 Years of Exciting and Enriching Experiences}},
url = {http://interface.ecsdl.org/cgi/doi/10.1149/2.F08163if},
volume = {25},
year = {2016}
}
@article{Artrith2017a,
abstract = {Machine-learning potentials (MLPs) for atomistic simulations are a promising alternative to conventional classical potentials. Current approaches rely on descriptors of the local atomic environment with dimensions that increase quadratically with the number of chemical species. In this article, we demonstrate that such a scaling can be avoided in practice. We show that a mathematically simple and computationally efficient descriptor with constant complexity is sufficient to represent transition-metal oxide compositions and biomolecules containing 11 chemical species with a precision of around 3 meV/atom. This insight removes a perceived bound on the utility of MLPs and paves the way to investigate the physics of previously inaccessible materials with more than ten chemical species.},
archivePrefix = {arXiv},
arxivId = {1706.06293},
author = {Artrith, Nongnuch and Urban, Alexander and Ceder, Gerbrand},
doi = {10.1103/PhysRevB.96.014112},
eprint = {1706.06293},
file = {:Users/matt/references/Artrith, Urban, Ceder - 2017 - Efficient and accurate machine-learning interpolation of atomic energies in compositions with many specie.pdf:pdf},
issn = {24699969},
journal = {Physical Review B},
number = {1},
pages = {1--5},
title = {{Efficient and accurate machine-learning interpolation of atomic energies in compositions with many species}},
volume = {96},
year = {2017}
}
@article{Shi2016,
author = {Shi, Jianjian},
doi = {10.20964/2016.11.65},
file = {:Users/matt/references/Shi - 2016 - Effect of antisite defects on Li ion diffusion in LiNiPO4 A first principles study.pdf:pdf},
isbn = {2015110402},
issn = {14523981},
journal = {International Journal of Electrochemical Science},
keywords = {Antisite defects,Cathode,DFT,Li ion batteries,LiNiPO4},
number = {11},
pages = {9067--9073},
title = {{Effect of antisite defects on Li ion diffusion in LiNiPO4: A first principles study}},
volume = {11},
year = {2016}
}
@article{Liu2017,
abstract = {A novel LiNi 0.5 Mn 1.5 O 4 @LiCoPO 4 structure can improve the electrochemical performance by inducing an appropriate amount of Mn 3+ .},
author = {Liu, Yang and Lu, Zhongpei and Deng, Chenfang and Ding, Jingjing and Xu, Yue and Lu, Xiaojun and Yang, Gang},
doi = {10.1039/C6TA08659D},
file = {:Users/matt/references/Liu et al. - 2017 - A novel LiCoPO sub4sub -coated core–shell structure for spinel LiNi sub0.5sub Mn sub1.5sub O sub4sub as a high-per.pdf:pdf},
isbn = {8651252251843},
issn = {2050-7488},
journal = {J. Mater. Chem. A},
number = {3},
pages = {996--1004},
publisher = {Royal Society of Chemistry},
title = {{A novel LiCoPO {\textless}sub{\textgreater}4{\textless}/sub{\textgreater} -coated core–shell structure for spinel LiNi {\textless}sub{\textgreater}0.5{\textless}/sub{\textgreater} Mn {\textless}sub{\textgreater}1.5{\textless}/sub{\textgreater} O {\textless}sub{\textgreater}4{\textless}/sub{\textgreater} as a high-performance cathode material for lithium-ion batteries}},
url = {http://xlink.rsc.org/?DOI=C6TA08659D},
volume = {5},
year = {2017}
}
@article{Allan2001,
author = {Allan, Neil L. and Barrera, Gustavo D. and Lavrentiev, Mikhail Yu. and Todorov, Ilian T. and Purton, John a.},
doi = {10.1039/b002951n},
file = {:Users/matt/references/Allan et al. - 2001 - Ab initio calculation of phase diagrams of ceramics and minerals.pdf:pdf},
issn = {09599428},
journal = {Journal of Materials Chemistry},
number = {1},
pages = {63--68},
title = {{Ab initio calculation of phase diagrams of ceramics and minerals}},
url = {http://xlink.rsc.org/?DOI=b002951n},
volume = {11},
year = {2001}
}
@article{Diaz-Lopez2018,
abstract = {In the constant race for more efficient Li-ion batteries, extensive research has focused on the design of new, more competitive cathode materials, currently limiting the battery performance. The improvement of cathode materials demands the detailed understanding of the complex structural mechanisms at play during battery operation, that is, when Li + ions are inserted and extracted from the cathode. Moreover, new cathode designs involve more and more disordered/nanosized materials for enhanced Li + cation diffusion and larger specific surfaces. This trend poses new challenges for the structural investigation methods employed, which mostly rely on the periodic and long-range ordered nature of the compounds under study. This is specially the case of the recently discovered nanostructured Li 4 Mn 2 O 5 high capacity cathode material, which shows record reversible capacities superior to the state-of-the-art Li-Mn-O electrodes and displays a strongly disordered rock salt-type structure. This last feature, mainly due to its synthetic route involving high energy milling, prevented from reaching a full understanding of the lithium exchange mechanism of particular interest in this 3D framework compound. Here, we demonstrate that a thorough description of such a disordered structure can be achieved by a combination of near-edge X-ray absorption spectroscopy and pair distribution function analysis of neutron and X-ray total scattering data, which ultimately lead to the elucidation of the Li cation diffusion pathways. T},
author = {Diaz-Lopez, Maria and Freire, Melanie and Joly, Yves and Colin, Claire V. and Fischer, Henry E. and Blanc, Nils and Boudet, Nathalie and Pralong, Valerie and Bordet, Pierre},
doi = {10.1021/acs.chemmater.8b00827},
file = {:Users/matt/references/Diaz-Lopez et al. - 2018 - Local Structure and Lithium Diffusion Pathways in Li4Mn2O5 High Capacity Cathode Probed by Total Scattering a.pdf:pdf},
issn = {15205002},
journal = {Chemistry of Materials},
number = {9},
pages = {3060--3070},
publisher = {American Chemical Society},
title = {{Local Structure and Lithium Diffusion Pathways in Li4Mn2O5 High Capacity Cathode Probed by Total Scattering and XANES}},
volume = {30},
year = {2018}
}
@article{Noh2013,
abstract = {In this study we report the effects of the Ni content on the electrochemical properties and the structural and thermal stabilities of Li[NixCoyMnz]O2 (x = 1/3, 0.5, 0.6, 0.7, 0.8 and 0.85) synthesized via a coprecipitation method. The electrochemical and thermal properties of Li[NixCoyMnz]O 2 are strongly dependent on its composition. An increase of the Ni content results in an increase of specific discharge capacity and total residual lithium content but the corresponding capacity retention and safety characteristics gradually decreased. The structural stability is related to the thermal and electrochemical stabilities, as confirmed by X-ray diffraction, thermal gravimetric analysis, and differential scanning calorimetry. Developing an ideal cathode material with both high capacity and safety will be a challenging task that requires precise control of microstructure and physico-chemical properties of the electrode. {\textcopyright} 2013 Elsevier B.V. All rights reserved.},
author = {Noh, Hyung Joo and Youn, Sungjune and Yoon, Chong Seung and Sun, Yang Kook},
doi = {10.1016/j.jpowsour.2013.01.063},
file = {:Users/matt/references/Noh et al. - 2013 - Comparison of the structural and electrochemical properties of layered LiNixCoyMnzO2 (x = 13, 0.5, 0.6, 0.7, 0.8 and.pdf:pdf},
issn = {03787753},
journal = {Journal of Power Sources},
keywords = {Cathode materials,Coprecipitation,Layered materials,Lithium-ion batteries},
pages = {121--130},
title = {{Comparison of the structural and electrochemical properties of layered Li[NixCoyMnz]O2 (x = 1/3, 0.5, 0.6, 0.7, 0.8 and 0.85) cathode material for lithium-ion batteries}},
volume = {233},
year = {2013}
}
@article{Lee2014,
abstract = {Li2MnO3 is a critical component in the family of “Li-excess” materials, which are attracting attention as advanced cathode materials for Li-ion batteries. Here, first-principle calculations are presented to investigate the electrochemical activity and structural stability of stoichiometric LixMnO3 (0 ≤ x ≤ 2) as a function of Li content. The Li2MnO3 structure is electrochemically activated above 4.5 V on delithiation and charge neutrality in the bulk of the material is mainly maintained by the oxidization of a portion of the oxygen ions from O2− to O1−. While oxygen vacancy formation is found to be thermodynamically favorable for x {\textless} 1, the activation barriers for O2− and O1− migration remain high throughout the Li composition range, impeding oxygen release from the bulk of the compound. Defect layered structures become thermodynamically favorable at lower Li content (x {\textless} 1), indicating a tendency towards the spinel-like structure transformation. A critical phase transformation path for forming nuclei of spinel-like domains within the matrix of the original layered structure is proposed. Formation of defect layered structures during the first charge is shown to manifest in a depression of the voltage profile on the first discharge, providing one possible explanation for the observed voltage fade of the Li-excess materials.},
author = {Lee, Eunseok and Persson, Kristin A.},
doi = {10.1002/aenm.201400498},
file = {:Users/matt/references/Lee, Persson - 2014 - Structural and Chemical Evolution of the Layered Li-Excess LiinfxinfMnOinf3inf as a Function of Li Content from Fi.pdf:pdf},
issn = {16146840},
journal = {Advanced Energy Materials},
keywords = {Li-excess materials,Li{\textless}inf{\textgreater}2{\textless}/inf{\textgreater}MnO{\textless}inf{\textgreater}3{\textless}/inf{\textgreater},cluster expansion method,first-principles calculations,phase transformations},
number = {15},
pages = {1--8},
title = {{Structural and Chemical Evolution of the Layered Li-Excess Li{\textless}inf{\textgreater}x{\textless}/inf{\textgreater}MnO{\textless}inf{\textgreater}3{\textless}/inf{\textgreater} as a Function of Li Content from First-Principles Calculations}},
volume = {4},
year = {2014}
}
@article{Xie2009,
abstract = {LiCoPO4 thin films were deposited on Li1+x+yAlxTi2-xSiyP3-yO12 (LATSP) solid electrolyte by radio frequency magnetron sputtering and were characterized by X-ray diffraction and scanning electron microscope. The films show a (1 1 1) preferred orientation upon annealing and are chemically stable with LATSP up to 600 °C in air. An all-solid-state Li/PEO18-Li(CF3SO2)2N/LATSP/LiCoPO4/Au cell was fabricated to investigate the electrochemical performance and Li-ion chemical diffusion coefficients, over(D, ̃)Li, of the LiCoPO4 thin films. The potential dependence of over(D, ̃)Li values of the LiCoPO4 thin film was investigated by potentiostatic intermittent titration technique and was compared with those of the LiFePO4 thin film. These results showed that the intercalation mechanism of Li-ion in LiCoPO4 is different from that in LiFePO4. {\textcopyright} 2009 Elsevier B.V. All rights reserved.},
author = {Xie, J. and Imanishi, N. and Zhang, T. and Hirano, A. and Takeda, Y. and Yamamoto, O.},
doi = {10.1016/j.jpowsour.2009.03.001},
file = {:Users/matt/references/Xie et al. - 2009 - Li-ion diffusion kinetics in LiCoPO4 thin films deposited on NASICON-type glass ceramic electrolytes by magnetron sp.pdf:pdf},
isbn = {0378-7753},
issn = {03787753},
journal = {Journal of Power Sources},
keywords = {Chemical diffusion coefficient,Electrochemical impedance spectroscopy,LiCoPO4 thin film,Potentiostatic intermittent titration technique,Radio frequency magnetron sputtering},
number = {2},
pages = {689--692},
title = {{Li-ion diffusion kinetics in LiCoPO4 thin films deposited on NASICON-type glass ceramic electrolytes by magnetron sputtering}},
volume = {192},
year = {2009}
}
@article{Gong2011,
abstract = {In the past decades, research efforts on polyanion-type cathode materials by the scientific community intensified significantly. This paper reviews the latest advances in the exploration and development of polyanion-type compounds as high performance cathode materials for Li-ion batteries. It focuses on the synthesis, structure and physicochemical (especially electrochemical) properties of several classes of polyanion compounds. The relationship between composition-structure-performance of the novel electrode materials is also summarized and analyzed. The main approaches, achievements and challenges in this field are briefly commented and discussed.},
author = {Gong, Zhengliang and Yang, Yong},
doi = {10.1039/c0ee00713g},
file = {:Users/matt/references/Gong, Yang - 2011 - Recent advances in the research of polyanion-type cathode materials for Li-ion batteries.pdf:pdf},
isbn = {1754-5692},
issn = {1754-5692},
journal = {Energy {\&} Environmental Science},
number = {9},
pages = {3223},
title = {{Recent advances in the research of polyanion-type cathode materials for Li-ion batteries}},
url = {http://xlink.rsc.org/?DOI=c0ee00713g},
volume = {4},
year = {2011}
}
@article{Yang2012,
abstract = {The uniform and spherical LiNi 0.5Co 0.2Mn 0.3O 2 particles were successfully coated with AlF 3. The structures and electrochemical properties of AlF 3-coated LiNi 0.5Co 0.2Mn 0.3O 2 were characterized by various techniques. When the coating amount was 0.5 mol{\%}, the cathode showed enhanced cycling performance and rate capability compared to the pristine LiNi 0.5Co 0.2Mn 0.3O 2. The AlF 3-coated LiNi 0.5Co 0.2Mn 0.3O 2/Li cell had capacity retention of 98{\%} after 100 cycles even at 4 C over 2.8-4.5 V, while the pristine LiNi 0.5Co 0.2Mn 0.3O 2 exhibited capacity retention of only 89{\%}. Moreover, the rate capability and cyclic performance at elevated temperature (55°C) were also improved. Electrochemical impedance spectroscopy testing revealed the improved electrochemical performance, which could be considered that the AlF 3 coating layer can suppress the increase of impedance during the charging and discharging process by preventing directly contact of the highly delithiated active material with electrolyte. {\textcopyright} 2011 Elsevier Ltd. All rights reserved.},
author = {Yang, Kai and Fan, Li Zhen and Guo, Jia and Qu, Xuanhui},
doi = {10.1016/j.electacta.2011.12.121},
file = {:Users/matt/references/Yang et al. - 2012 - Significant improvement of electrochemical properties of AlF 3-coated LiNi 0.5Co 0.2Mn 0.3O 2 cathode materials.pdf:pdf},
issn = {00134686},
journal = {Electrochimica Acta},
keywords = {AlF 3 coating,Cathode,Electrochemical performance,LiNi 0.5Co 0.2Mn 0.3O 2,Lithium ion battery},
pages = {363--368},
title = {{Significant improvement of electrochemical properties of AlF 3-coated LiNi 0.5Co 0.2Mn 0.3O 2 cathode materials}},
volume = {63},
year = {2012}
}
@article{Islam2014,
abstract = {Energy storage technologies are critical in addressing the global challenge of clean sustainable energy. Major advances in rechargeable batteries for portable electronics, electric vehicles and large-scale grid storage will depend on the discovery and exploitation of new high performance materials, which requires a greater fundamental understanding of their properties on the atomic and nanoscopic scales. This review describes some of the exciting progress being made in this area through use of computer simulation techniques, focusing primarily on positive electrode (cathode) materials for lithium-ion batteries, but also including a timely overview of the growing area of new cathode materials for sodium-ion batteries. In general, two main types of technique have been employed, namely electronic structure methods based on density functional theory, and atomistic potentials-based methods. A major theme of much computational work has been the significant synergy with experimental studies. The scope of contemporary work is highlighted by studies of a broad range of topical materials encompassing layered, spinel and polyanionic framework compounds such as LiCoO2, LiMn2O4 and LiFePO4 respectively. Fundamental features important to cathode performance are examined, including voltage trends, ion diffusion paths and dimensionalities, intrinsic defect chemistry, and surface properties of nanostructures.},
author = {Islam, M. Saiful and Fisher, Craig A.J.},
doi = {10.1039/c3cs60199d},
file = {:Users/matt/references/Islam, Fisher - 2014 - Lithium and sodium battery cathode materials Computational insights into voltage, diffusion and nanostructural pr.pdf:pdf},
isbn = {0306-0012},
issn = {03060012},
journal = {Chemical Society Reviews},
number = {1},
pages = {185--204},
pmid = {24202440},
title = {{Lithium and sodium battery cathode materials: Computational insights into voltage, diffusion and nanostructural properties}},
url = {http://xlink.rsc.org/?DOI=C3CS60199D},
volume = {43},
year = {2014}
}
@article{Yoshino2012,
abstract = {Throughout the 1980s, the development of portable elec- tronic products such as video cameras, notebook computers, and cell phones led to a growing need for rechargeable batteries with greater capacity, or reduced size and weight for a given capacity. However, conventional rechargeable bat- teries such as lead–acid batteries and nickel–cadmium batteries, as well as nickel–metalhydride batteries, which were under development at the time, posed limitations to reduction in size and weight. Thus a need remained for a new, small, and lightweight rechargeable battery to be put into practical use.},
author = {Yoshino, Akira},
doi = {10.1002/anie.201105006},
file = {:Users/matt/references/Yoshino - 2012 - The birth of the lithium-ion battery.pdf:pdf},
issn = {14337851},
journal = {Angewandte Chemie - International Edition},
keywords = {energy storage,history of chemistry,lithium-ion battery},
number = {24},
pages = {5798--5800},
title = {{The birth of the lithium-ion battery}},
volume = {51},
year = {2012}
}
@article{Liu2016,
abstract = {Presently, sustainable energy as well as efficient and economical energy conversion and storage technologies has become important work in light of the rising environmental issues and dependence on portable and uninterrupted power sources. Increasingly more researchers are focusing on harvesting and converting solar energy, mechanical vibration, waste heat, and wind to electricity. Electrical energy storage technologies play a significant role in the demand for green and sustainable energy. Rechargeable batteries or secondary batteries, such as Li-ion batteries, Na-ion batteries, and Mg-ion batteries, reversibly convert between electrical and chemical energy via redox reactions, thus storing the energy as chemical potential in their electrodes. The energy density of a rechargeable battery is determined collectively by the specific capacity of electrodes and the working voltage of the cell, which is the differential potential between the cathode and the anode. Over the past decades, a significant number of studies have focused on enhancing this specific capacity; however, studies to understand and manipulate the electrochemical potential of the electrode materials are limited. In this review, the material characteristics that determine and influence the electrochemical potentials of electrodes are discussed. In particular, the cathode materials that convert electricity and chemical potential through electrochemical intercalation reactions are investigated. In

repository: deserce/transferReport

repo_name: deserce/transferReport