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@article{Eames2014,
abstract = {Layered LiFeSO4OH has recently attracted interest as a sustainable cathode material for rechargeable lithium batteries that offers favorable synthesis and processing routes. Here, the defect chemistry, lithium-ion transport pathways, and cell voltages of layered LiFeSO 4OH are investigated by atomistic modeling and density functional theory (DFT) methods and compared with the tavorite polymorph. The results indicate that the layered phase exhibits two-dimensional (2D) lithium-ion diffusion with low activation energies of ∼0.2 eV for long-range transport within the bc-plane, which is important for good rate capability. The tavorite phase also shows 2D lithium-ion diffusion but with higher activation energies of ∼0.7 eV. Using DFT+U techniques the experimental voltage and structural parameters are accurately reproduced for the tavorite polymorph. For the layered structure, similar accuracy in both cell voltage and structure can only be obtained if a van der Waals functional is included in the DFT methodology to account for the interlayer binding. {\textcopyright} 2014 American Chemical Society.},
author = {Eames, Christopher and Clark, John M. and Rousse, Gwenaelle and Tarascon, Jean Marie and Islam, M. Saiful},
doi = {10.1021/cm5008203},
file = {:Users/matt/references/Eames et al. - 2014 - Lithium migration pathways and van der Waals effects in the LiFeSO 4OH battery material.pdf:pdf},
issn = {15205002},
journal = {Chemistry of Materials},
number = {12},
pages = {3672--3678},
title = {{Lithium migration pathways and van der Waals effects in the LiFeSO 4OH battery material}},
volume = {26},
year = {2014}
}
@article{Ammundsen1997,
author = {Ammundsen, Brett and Rozie, Jacques and Ce, Montpellier and Islam, M Saiful},
doi = {10.1021/jp971413y},
file = {:Users/matt/references/Ammundsen et al. - 1997 - Atomistic Simulation Studies of Lithium and Proton Insertion in Spinel Lithium Manganates.pdf:pdf},
number = {97},
pages = {8156--8163},
title = {{Atomistic Simulation Studies of Lithium and Proton Insertion in Spinel Lithium Manganates}},
volume = {5647},
year = {1997}
}
@article{Gong2011a,
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. {\textcopyright} 2011 The Royal Society of Chemistry.},
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(2).pdf:pdf},
issn = {17545692},
journal = {Energy and Environmental Science},
number = {9},
pages = {3223--3242},
title = {{Recent advances in the research of polyanion-type cathode materials for Li-ion batteries}},
volume = {4},
year = {2011}
}
@article{Bechir2014,
abstract = {Bull. Mater. Sci.},
author = {Bechir, M Ben and Rhaiem, A Ben and Guidara, K},
doi = {10.1007/s12034-014-0685-y},
file = {:Users/matt/references/Bechir, Rhaiem, Guidara - 2014 - A.c. conductivity and dielectric study of LiNiPOsub4sub synthesized by solid-state method.pdf:pdf},
issn = {0250-4707},
journal = {Bulletin of Materials Science},
keywords = {a,c,complex impedance,conductivity,dielectric modulus,linipo 4},
number = {3},
pages = {473--480},
title = {{A.c. conductivity and dielectric study of LiNiPO{\textless}sub{\textgreater}4{\textless}/sub{\textgreater} synthesized by solid-state method}},
volume = {37},
year = {2014}
}
@article{Choi2017,
abstract = {LiFe1/3Co1/3Ni1/3PO4and its fully deintercalated Fe1/3Co1/3Ni1/3PO4compounds were prepared by the vacuum-sealed solid state reaction method, and chemical-oxidation process with reaction of LiFe1/3Co1/3Ni1/3PO4and No2BF4in acetonitrile. The crystal structure of LiFe1/3Co1/3Ni1/3PO4is orthorhombic with the space group of Pnma, which is same as Fe1/3Co1/3Ni1/3PO4during deintercalation. Temperature-dependent magnetization curves of LixFe1/3Co1/3Ni1/3PO4exhibit the enhancement of antiferromagnetic ordering due to the valence transition of transition metal ions with the increase in the N{\'{e}}el temperature from 35 K for x = 0 to 51 K for x = 1. The room-temperature M{\"{o}}ssbauer spectra shows the valence transition with the LiFe1/3Co1/3Ni1/3PO4exhibiting Fe2+doublet whereas fully deintercalated Fe1/3Co1/3Ni1/3PO4showing one Fe3+doublet induced by the lithium ion diffusion. Experimental determined effective moment of LixFe1/3Co1/3Ni1/3PO4was found to be 5.63 $\mu$Bfor x = 0 and 6.95 $\mu$Bfor x = 1, which can be interpreted as incomplete absence of orbital contribution by crystal field around distorted MO6octahedron.},
author = {Choi, Hyunkyung and Kim, Hyung Joon and Shim, In Bo and Lee, In Kyu and Kim, Chul Sung},
doi = {10.1016/j.materresbull.2017.05.037},
file = {:Users/matt/references/Choi et al. - 2017 - Structural and magnetic properties of lithium cathode materials LixFe13Co13Ni13PO4(x = 0, 1).pdf:pdf},
issn = {00255408},
journal = {Materials Research Bulletin},
keywords = {B. Magnetic properties,B. Phase transitions,C. M{\"{o}}ssbauer spectroscopy,C. X-ray diffraction},
pages = {361--365},
publisher = {Elsevier Ltd},
title = {{Structural and magnetic properties of lithium cathode materials LixFe1/3Co1/3Ni1/3PO4(x = 0, 1)}},
url = {http://dx.doi.org/10.1016/j.materresbull.2017.05.037},
volume = {93},
year = {2017}
}
@article{Wood2015a,
abstract = {Polyanionic phosphates have the potential to act as low-cost cathodes and stable framework materials for Na ion batteries. The mixed phosphates Na4M3(PO4)2P2O7 (M = Fe, Mn, Co, Ni) are a fascinating new class of materials recently reported to be attractive Na ion cathodes which display low-volume changes upon cycling, indicative of long-lifetime operation. Key issues surrounding intrinsic defects, Na ion migration mechanisms, and voltage trends have been investigated through a combination of atomistic energy minimization, molecular dynamics (MD), and density functional theory simulations. For all compositions, the most energetically favorable defect is calculated to be the Na/M antisite pair. MD simulations suggest Na+ diffusion extends across a 3D network of migration pathways with an activation barrier of 0.20?0.24 eV, and diffusion coefficients (DNa) of 10?10?10?11 cm2 s?1 at 325 K, suggesting good rate capability. The voltage trends indicate that doping the Fe-based cathode with Ni can significantly increase the voltage, and hence the energy density. Polyanionic phosphates have the potential to act as low-cost cathodes and stable framework materials for Na ion batteries. The mixed phosphates Na4M3(PO4)2P2O7 (M = Fe, Mn, Co, Ni) are a fascinating new class of materials recently reported to be attractive Na ion cathodes which display low-volume changes upon cycling, indicative of long-lifetime operation. Key issues surrounding intrinsic defects, Na ion migration mechanisms, and voltage trends have been investigated through a combination of atomistic energy minimization, molecular dynamics (MD), and density functional theory simulations. For all compositions, the most energetically favorable defect is calculated to be the Na/M antisite pair. MD simulations suggest Na+ diffusion extends across a 3D network of migration pathways with an activation barrier of 0.20?0.24 eV, and diffusion coefficients (DNa) of 10?10?10?11 cm2 s?1 at 325 K, suggesting good rate capability. The voltage trends indicate that doping the Fe-based cathode with Ni can significantly increase the voltage, and hence the energy density.},
author = {Wood, Stephen M. and Eames, Chris and Kendrick, Emma and Islam, M. Saiful},
doi = {10.1021/acs.jpcc.5b04648},
file = {:Users/matt/references/Wood et al. - 2015 - Sodium Ion Diffusion and Voltage Trends in Phosphates Na4M3(PO4)2P2O7 (M = Fe, Mn, Co, Ni) for Possible High-Rate C.pdf:pdf},
issn = {19327455},
journal = {Journal of Physical Chemistry C},
number = {28},
pages = {15935--15941},
title = {{Sodium Ion Diffusion and Voltage Trends in Phosphates Na4M3(PO4)2P2O7 (M = Fe, Mn, Co, Ni) for Possible High-Rate Cathodes}},
volume = {119},
year = {2015}
}
@article{Liu2013,
abstract = {Large-scale electrical energy storage has become more important than ever for reducing fossil energy consumption in transportation and for the widespread deployment of intermittent renewable energy in electric grid. However, significant challenges exist for its applications. Here, the status and challenges are reviewed from the perspective of materials science and materials chemistry in electrochemical energy storage technologies, such as Li-ion batteries, sodium (sulfur and metal halide) batteries, Pb-acid battery, redox flow batteries, and supercapacitors. Perspectives and approaches are introduced for emerging battery designs and new chemistry combinations to reduce the cost of energy storage devices.},
author = {Liu, Jun and Zhang, Ji Guang and Yang, Zhenguo and Lemmon, John P. and Imhoff, Carl and Graff, Gordon L. and Li, Liyu and Hu, Jianzhi and Wang, Chongmin and Xiao, Jie and Xia, Gordon and Viswanathan, Vilayanur V. and Baskaran, Suresh and Sprenkle, Vincent and Li, Xiaolin and Shao, Yuyan and Schwenzer, Birgit},
doi = {10.1002/adfm.201200690},
isbn = {1616-301X},
issn = {1616301X},
journal = {Advanced Functional Materials},
keywords = {electrochemistry,energy storage,materials chemistry,nanomaterials,transportation},
number = {8},
pages = {929--946},
pmid = {25019606},
title = {{Materials science and materials chemistry for large scale electrochemical energy storage: From transportation to electrical grid}},
volume = {23},
year = {2013}
}
@article{Croy2014,
abstract = {X-ray absorption spectroscopy is utilized to determine changes in the local structure of Li2MnO3 resulting from electrochemical extraction and insertion of lithium. Specially prepared electrodes allow for a first-cycle charge close to 100{\%} of theoretical, even in crystalline Li2MnO3 prepared at 850 °C. After full delithiation to ?5 V, the local Mn environments are similar to those of the freshly prepared Li2MnO3 electrodes but with increased disorder. On discharge, significant reduction of Mn is observed accompanied by rearrangement of Mn resulting in Jahn?Teller distorted, Mn3+ local environments. It is also shown, as expected, that the electrochemical and structural behavior of pure Li2MnO3 is markedly different than that observed for the structurally similar Li2MnO3 component of lithium- and manganese-rich composite cathodes.$\backslash$nX-ray absorption spectroscopy is utilized to determine changes in the local structure of Li2MnO3 resulting from electrochemical extraction and insertion of lithium. Specially prepared electrodes allow for a first-cycle charge close to 100{\%} of theoretical, even in crystalline Li2MnO3 prepared at 850 °C. After full delithiation to ?5 V, the local Mn environments are similar to those of the freshly prepared Li2MnO3 electrodes but with increased disorder. On discharge, significant reduction of Mn is observed accompanied by rearrangement of Mn resulting in Jahn?Teller distorted, Mn3+ local environments. It is also shown, as expected, that the electrochemical and structural behavior of pure Li2MnO3 is markedly different than that observed for the structurally similar Li2MnO3 component of lithium- and manganese-rich composite cathodes.},
author = {Croy, Jason R. and Park, Joong Sun and Dogan, Fulya and Johnson, Christopher S. and Key, Baris and Balasubramanian, Mahalingam},
doi = {10.1021/cm5039792},
file = {:Users/matt/references/Croy et al. - 2014 - First-cycle evolution of local structure in electrochemically activated Li2MnO3.pdf:pdf},
issn = {15205002},
journal = {Chemistry of Materials},
number = {24},
pages = {7091--7098},
title = {{First-cycle evolution of local structure in electrochemically activated Li2MnO3}},
volume = {26},
year = {2014}
}
@article{Kreder2017,
author = {Kreder, Karl J. and Manthiram, Arumugam},
doi = {10.1021/acsenergylett.6b00496},
file = {:Users/matt/references/Kreder, Manthiram - 2017 - Vanadium-Substituted LiCoPO sub4sub Core with a Monolithic LiFePO sub4sub Shell for High-Voltage Lithium-Ion.pdf:pdf},
isbn = {2380-8195},
issn = {2380-8195},
journal = {ACS Energy Letters},
number = {1},
pages = {64--69},
title = {{Vanadium-Substituted LiCoPO {\textless}sub{\textgreater}4{\textless}/sub{\textgreater} Core with a Monolithic LiFePO {\textless}sub{\textgreater}4{\textless}/sub{\textgreater} Shell for High-Voltage Lithium-Ion Batteries}},
url = {http://pubs.acs.org/doi/abs/10.1021/acsenergylett.6b00496},
volume = {2},
year = {2017}
}
@article{Loveridge2018,
abstract = {Li-ion cell designs, component integrity, and manufacturing processes all have critical influence on the safety of Li-ion batteries. Any internal defective features that induce a short circuit, can trigger a thermal runaway: a cascade of reactions, leading to a device fire. As consumer device manufacturers push aggressively for increased battery energy, instances of field failure are increasingly reported. Notably, Samsung made a press release in 2017 following a total product recall of their Galaxy Note 7 mobile phone, confirming speculation that the events were attributable to the battery and its mode of manufacture. Recent incidences of battery swelling on the new iPhone 8 have been reported in the media, and the techniques and lessons reported herein may have future relevance. Here we look deeper into the key components of one of these cells and confirm evidence of cracking of electrode material in tightly folded areas, combined with a delamination of surface coating on the separator, which itself is an unusually thin monolayer. We report microstructural information about the electrodes, battery welding attributes, and thermal mapping of the battery whilst operational. The findings present a deeper insight into the battery's component microstructures than previously disseminated. This points to the most probable combination of events and highlights the impact of design features, whilst providing structural considerations most likely to have led to the reported incidences relating to this phone.},
author = {Loveridge, Melanie J. and Remy, Guillaume and Kourra, Nadia and Genieser, Ronny and Barai, Anup and Lain, Mike J. and Guo, Yue and Amor-Segan, Mark and Williams, Mark A. and Amietszajew, Tazdin and Ellis, Mark and Bhagat, Rohit and Greenwood, David},
doi = {10.3390/batteries4010003},
file = {:Users/matt/references/Loveridge et al. - 2018 - Looking deeper into the galaxy (Note 7).pdf:pdf},
issn = {23130105},
journal = {Batteries},
keywords = {Li-ion battery,Microstructure,Safety},
number = {1},
pages = {1--11},
title = {{Looking deeper into the galaxy (Note 7)}},
volume = {4},
year = {2018}
}
@article{Dacek2017,
author = {Dacek, Stephen and Artrith, Nongnuch and Abdellahi, Aziz and Ceder, Gerbrand and Urban, Alexander},
doi = {10.1103/physrevlett.119.176402},
file = {:Users/matt/references/Dacek et al. - 2017 - Electronic-Structure Origin of Cation Disorder in Transition-Metal Oxides.pdf:pdf},
issn = {0031-9007},
journal = {Physical Review Letters},
number = {17},
pages = {1--6},
title = {{Electronic-Structure Origin of Cation Disorder in Transition-Metal Oxides}},
volume = {119},
year = {2017}
}
@article{Ong2011,
author = {Ong, Shyue Ping and Chevrier, Vincent L. and Hautier, Geoffroy and Jain, Anubhav and Moore, Charles and Kim, Sangtae and Ma, Xiaohua and Ceder, Gerbrand},
doi = {10.1039/c1ee01782a},
file = {:Users/matt/references/Ong et al. - 2011 - Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials.pdf:pdf},
issn = {1754-5692},
journal = {Energy {\&} Environmental Science},
month = {aug},
number = {9},
pages = {3680},
publisher = {Royal Society of Chemistry},
title = {{Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials}},
url = {http://xlink.rsc.org/?DOI=c1ee01782a},
volume = {4},
year = {2011}
}
@article{Whittingham2014,
abstract = {Most of the research efforts on rechargeable multivalent batteries have focused on nonaqueous magnesium electro- chemistry. In this review we highlight recent progress on the development of both electrolytes and cathodes for magnesium batteries. In addition, we discuss progress and give our insight toward rechargeable calcium and aluminum batteries. 2.},
author = {Whittingham, M. Stanley},
doi = {10.1021/cr5003003},
file = {:Users/matt/references/Whittingham - 2014 - Ultimate limits to intercalation reactions for lithium batteries.pdf:pdf},
isbn = {1520-6890 (Electronic) 0009-2665 (Linking)},
issn = {15206890},
journal = {Chemical Reviews},
number = {23},
pages = {11414--11443},
pmid = {25354149},
title = {{Ultimate limits to intercalation reactions for lithium batteries}},
volume = {114},
year = {2014}
}
@article{Feng2015,
abstract = {{\textless}p{\textgreater} We report a novel and unique single-crystal hierarchical Fe-doped LiNiPO {\textless}sub{\textgreater}4{\textless}/sub{\textgreater} nanomesh and its systematic electrochemical performance for LIBs, which represents a great breakthrough in LiNiPO {\textless}sub{\textgreater}4{\textless}/sub{\textgreater} -based materials. {\textless}/p{\textgreater}},
author = {Feng, Yangyang and Zhang, Huijuan and Fang, Ling and Ouyang, Ya and Wang, Yu},
doi = {10.1039/c5ta03952e},
file = {:Users/matt/references/Feng et al. - 2015 - Designed synthesis of a unique single-crystal Fe-doped LiNiPOinf4inf nanomesh as an enhanced cathode for lithium io.pdf:pdf},
issn = {20507496},
journal = {Journal of Materials Chemistry A},
number = {31},
pages = {15969--15976},
publisher = {Royal Society of Chemistry},
title = {{Designed synthesis of a unique single-crystal Fe-doped LiNiPO{\textless}inf{\textgreater}4{\textless}/inf{\textgreater} nanomesh as an enhanced cathode for lithium ion batteries}},
volume = {3},
year = {2015}
}
@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{Marom2011,
abstract = {Presented herein is a discussion of the forefront in research and development of advanced electrode materials and electrolyte solutions for the next generation of lithium ion batteries. The main challenge of the field today is in meeting the demands necessary to make the electric vehicle fully commercially viable. This requires high energy and power densities with no compromise in safety. Three families of advanced cathode materials (the limiting factor for energy density in the Li battery systems) are discussed in detail: LiMn1.5Ni0.5O4 high voltage spinel compounds, Li2MnO3-LiMO2 high capacity composite layered compounds, and LiMPO4, where M = Fe, Mn. Graphite, Si, Li xTOy, and MO (conversion reactions) are discussed as anode materials. The electrolyte is a key component that determines the ability to use high voltage cathodes and low voltage anodes in the same system. Electrode-solution interactions and passivation phenomena on both electrodes in Li-ion batteries also play significant roles in determining stability, cycle life and safety features. This presentation is aimed at providing an overall picture of the road map necessary for the future development of advanced high energy density Li-ion batteries for EV applications. {\textcopyright} 2010 The Royal Society of Chemistry.},
author = {Marom, Rotem and Amalraj, S. Francis and Leifer, Nicole and Jacob, David and Aurbach, Doron},
doi = {10.1039/c0jm04225k},
file = {:Users/matt/references/Marom et al. - 2011 - A review of advanced and practical lithium battery materials.pdf:pdf},
issn = {09599428},
journal = {Journal of Materials Chemistry},
number = {27},
pages = {9938--9954},
title = {{A review of advanced and practical lithium battery materials}},
volume = {21},
year = {2011}
}
@article{Guo2017a,
abstract = {Lithium-metal batteries (LMBs), as one of the most promising next-generation high-energy-density storage devices, are able to meet the rigid demands of new industries. However, the direct utilization of metallic lithium can induce harsh safety issues, inferior rate and cycle performance, or anode pulverization inside the cells. These drawbacks severely hinder the commercialization of LMBs. Here, an up-to-date review of the behavior of lithium ions upon deposition/dissolution, and the failure mechanisms of lithium-metal anodes is presented. It has been shown that the primary causes consist of the growth of lithium dendrites due to large polarization and a strong electric field at the vicinity of the anode, the hyperactivity of metallic lithium, and hostless infinite volume changes upon cycling. The recent advances in liquid organic electrolyte (LOE) systems through modulating the local current density, anion depletion, lithium flux, the anode–electrolyte interface, or the mechanical strength of the interlayers are highlighted. Concrete strategies including tailoring the anode structures, optimizing the electrolytes, building artificial anode–electrolyte interfaces, and functionalizing the protective interlayers are summarized in detail. Furthermore, the challenges remaining in LOE systems are outlined, and the future perspectives of introducing solid-state electrolytes to radically address safety issues are presented.},
author = {Guo, Yanpeng and Li, Huiqiao and Zhai, Tianyou},
doi = {10.1002/adma.201700007},
file = {:Users/matt/references/Guo, Li, Zhai - 2017 - Reviving Lithium-Metal Anodes for Next-Generation High-Energy Batteries.pdf:pdf},
issn = {15214095},
journal = {Advanced Materials},
keywords = {lithium anodes,lithium dendrites,lithium-metal batteries,solid electrolytes},
number = {29},
pages = {1--25},
title = {{Reviving Lithium-Metal Anodes for Next-Generation High-Energy Batteries}},
volume = {29},
year = {2017}
}
@misc{BP2018,
author = {BP},
file = {:Users/matt/references/BP - 2018 - Projected renewable energy consumption worldwide from 1990 to 2040.pdf:pdf},
title = {{Projected renewable energy consumption worldwide from 1990 to 2040}},
url = {https://www.statista.com/statistics/218316/renewable-energy-consumption-worldwide/},
urldate = {2018-08-21},
year = {2018}
}
@article{Yabuuchi2012,
abstract = {Rechargeable lithium batteries have risen to prominence as key devices for green and sustainable energy development. Electric vehicles, which are not equipped with an internal combustion engine, have been launched in the market. Manganese- and iron-based positive-electrode materials, such as LiMn(2)O(4) and LiFePO(4), are used in large-scale batteries for electric vehicles. Manganese and iron are abundant elements in the Earth's crust, but lithium is not. In contrast to lithium, sodium is an attractive charge carrier on the basis of elemental abundance. Recently, some layered materials, where sodium can be electrochemically and reversibly extracted/inserted, have been reported. However, their reversible capacity is typically limited to 100 mAh g(-1). Herein, we report a new electrode material, P2-Na(2/3)[Fe(1/2)Mn(1/2)]O(2), that delivers 190 mAh g(-1) of reversible capacity in the sodium cells with the electrochemically active Fe(3+)/Fe(4+) redox. These results will contribute to the development of rechargeable batteries from the earth-abundant elements operable at room temperature.},
author = {Yabuuchi, Naoaki and Kajiyama, Masataka and Iwatate, Junichi and Nishikawa, Heisuke and Hitomi, Shuji and Okuyama, Ryoichi and Usui, Ryo and Yamada, Yasuhiro and Komaba, Shinichi},
doi = {10.1038/nmat3309},
file = {:Users/matt/references/Yabuuchi et al. - 2012 - P2-type NaxFe12Mn12O2 made from earth-abundant elements for rechargeable Na batteries.pdf:pdf},
isbn = {1476-1122 (Print)$\backslash$n1476-1122 (Linking)},
issn = {14764660},
journal = {Nature Materials},
number = {6},
pages = {512--517},
pmid = {22543301},
publisher = {Nature Publishing Group},
title = {{P2-type Nax[Fe1/2Mn1/2]O2 made from earth-abundant elements for rechargeable Na batteries}},
url = {http://dx.doi.org/10.1038/nmat3309},
volume = {11},
year = {2012}
}
@article{Lee2018a,
abstract = {There is an urgent need for low-cost, resource-friendly, high-energy-density cathode materials for lithium-ion batteries to satisfy the rapidly increasing need for electrical energy storage. To replace the nickel and cobalt, which are limited resources and are associated with safety problems, in current lithium-ion batteries, high-capacity cathodes based on manganese would be particularly desirable owing to the low cost and high abundance of the metal, and the intrinsic stability of the Mn 4+ oxidation state. Here we present a strategy of combining high-valent cations and the partial substitution of fluorine for oxygen in a disordered-rocksalt structure to incorporate the reversible Mn 2+ /Mn 4+ double redox couple into lithium-excess cathode materials. The lithium-rich cathodes thus produced have high capacity and energy density. The use of the Mn 2+ /Mn 4+ redox reduces oxygen redox activity, thereby stabilizing the materials, and opens up new opportunities for the design of high-performance manganese-rich cathodes for advanced lithium-ion batteries. Lithium-ion-based energy storage is becoming a pervasive technology in today's society. Introduced in the early 1990s for use in portable electronics, it has now migrated to applications such as transportation and grid, for which energy storage needs will soon dwarf the use in electronics 1,2 . Indeed, today, with electric vehicles making up about 1{\%} of all car sales, almost half of all Li-ion batteries produced are already directed towards transportation. These new applications increase the demand for safe high-energy storage at low cost and without relying on constrained natural resources 1,2 . In this context, it is remarkable that almost all Li-ion cathode materials rely on only two transition metals, Ni and Co, which are the electroactive elements in the layered-rocksalt cathode materials in the Li(Ni,Mn,Co)O 2 chemical space (NMCs) 3 . On one end of this compositional spectrum, LiCoO 2 dominates the electronics sector, whereas Ni-rich materials are of interest for the auto-motive sector 2 . Although Mn has been used in a spinel cathode 4 , and Fe in the LiFePO 4 olivine 5 , these compounds suffer from low energy density. Given the limits of energy density that can be achieved with the layered NMCs and the potential resource constraints on cobalt 2 , it is of interest to develop high-capacity cathode materials based on other redox metals. In particular, transition metals that can exchange two electrons are of interest for their ability to create high capacity, similar to the Ni 2+ /Ni 4+ couple in NMC cathodes. Low cost and low toxicity make the Mn 2+ /Mn 4+ couple particularly desirable 6 for designing high-performance Li-ion batteries that are also inexpensive and eco-friendly. Manganese is currently used in cathode materials, but mostly in the inert Mn 4+ state, as in NMC cathodes, or for its Mn 3+ /Mn 4+ couple, as in LiMn 2 O 4 spinel 1,3,4,7 . More recently, Mn 3+ has been used in disordered-rocksalt-type cathodes, such as Li 1.3 Mn 0.4 Nb 0.3 O 2 , in which the low capacity from Mn 3+ /Mn 4+ needs to be overcome by a large amount of oxygen redox 8 , which can trigger O loss, resulting in substantial voltage and capacity fade 7,9,10 . In Li 4 Mn 2 O 5 , a high ini-tial capacity ({\textgreater}300 mAh g −1) is achieved by oxidizing Mn 3+ past the standard Mn 3+ /Mn 4+ redox couple, but this causes substantial voltage and capacity fade in subsequent cycles 11 . In our approach, we start instead from Mn 2+ in the discharged state so that a high theoretical capacity can be obtained by oxidizing to Mn 4+ without relying on O redox. Cycling between two stable valence states of Mn, and limiting the O redox, is expected to improve the reversibility of the charge/discharge process. Reduction to Mn 2+ has been observed 12 by lithiation of amor-phous Li 1.5 Na 0.5 MnO 2.85 I 0.12 , but as this cathode material is synthesized in the charged state it does not enable Li to be brought into the Li-ion cell. The development of a high-performance Li-ion cathode based on the Mn 2+},
author = {Lee, Jinhyuk and Kitchaev, Daniil A. and Kwon, Deok Hwang and Lee, Chang Wook and Papp, Joseph K. and Liu, Yi Sheng and Lun, Zhengyan and Cl{\'{e}}ment, Rapha{\"{e}}le J. and Shi, Tan and McCloskey, Bryan D. and Guo, Jinghua and Balasubramanian, Mahalingam and Ceder, Gerbrand},
doi = {10.1038/s41586-018-0015-4},
file = {:Users/matt/references/Lee et al. - 2018 - Reversible Mn2Mn4 double redox in lithium-excess cathode materials.pdf:pdf},
isbn = {4158601800},
issn = {14764687},
journal = {Nature},
number = {7700},
pages = {185--190},
pmid = {29643482},
title = {{Reversible Mn2+/Mn4+ double redox in lithium-excess cathode materials}},
volume = {556},
year = {2018}
}
@article{Zhang2018,
abstract = {This critical review presents the state of the art research progress, proposes strategies to improve the conductivity of solid electrolytes, discusses the chemical and electrochemical stabilities, and uncovers future perspectives for solid state batteries.Among the contenders in the new generation energy storage arena, all-solid-state batteries (ASSBs) have emerged as particularly promising, owing to their potential to exhibit high safety, high energy density and long cycle life. The relatively low conductivity of most solid electrolytes and the often sluggish charge transfer kinetics at the interface between solid electrolyte and electrode layers are considered to be amongst the major challenges facing ASSBs. This review presents an overview of the state of the art in solid lithium and sodium ion conductors, with an emphasis on inorganic materials. The correlations between the composition, structure and conductivity of these solid electrolytes are illustrated and strategies to boost ion conductivity are proposed. In particular, the high grain boundary resistance of solid oxide electrolytes is identified as a challenge. Critical issues of solid electrolytes beyond ion conductivity are also discussed with respect to their potential problems for practical applications. The chemical and electrochemical stabilities of solid electrolytes are discussed, as are chemo-mechanical effects which have been overlooked to some extent. Furthermore, strategies to improve the practical performance of ASSBs, including optimizing the interface between solid electrolytes and electrode materials to improve stability and lower charge transfer resistance are also suggested.},
author = {Zhang, Zhizhen and Shao, Yuanjun and Lotsch, Bettina and Hu, Yong Sheng and Li, Hong and Janek, J{\"{u}}rgen and Nazar, Linda F. and Nan, Ce Wen and Maier, Joachim and Armand, Michel and Chen, Liquan},
doi = {10.1039/c8ee01053f},
file = {:Users/matt/references/Zhang et al. - 2018 - New horizons for inorganic solid state ion conductors.pdf:pdf},
issn = {17545706},
journal = {Energy and Environmental Science},
number = {8},
pages = {1945--1976},
title = {{New horizons for inorganic solid state ion conductors}},
volume = {11},
year = {2018}
}
@article{Minakshi2011,
abstract = {LiNiPO4belongs to a family of olivine type compounds, with members LiMPO4where M = Fe, Mn, Co or Ni are transition metals. The lithium nickel phosphate was prepared and characterized in order to evaluate a new potential cathode material for our ongoing research in aqueous rechargeable batteries. Annealing the final product is critical in obtaining the stoichiometric LiNiPO4pure phase; conventional cooling to a room temperature leads to an indication of Li3PO4and NiO secondary phases as impurities. The synchrotron infrared radiation (SR-IR) as a source for IR spectroscopy pins down the differences in the chemical bonding for annealed and conventional cooled LiNiPO4samples. The cyclic voltammetric and galvanostatic studies showed annealed LiNiPO4is electrochemically active from which lithium ions can be de-intercalated during oxidation process leading to an amorphous NiPO4and a minor product of nickel(II) hydroxide ($\beta$-NiOOH). During subsequent reduction, lithium ions are not fully intercalated, however, the structure is reversible and adequate for multiple cycles. The high potential in LiNiPO4looks to be very attractive in terms of high energy density, given the efficiency is improved. {\textcopyright} 2011 Elsevier Ltd. All rights reserved.},
author = {Minakshi, Manickam and Singh, Pritam and Appadoo, Dominique and Martin, Danielle E.},
doi = {10.1016/j.electacta.2011.01.017},
file = {:Users/matt/references/Minakshi et al. - 2011 - Synthesis and characterization of olivine LiNiPO4for aqueous rechargeable battery.pdf:pdf},
issn = {00134686},
journal = {Electrochimica Acta},
keywords = {Annealing,Aqueous electrolyte,Battery material,Intercalation compound,Rechargeability},
number = {11},
pages = {4356--4360},
publisher = {Elsevier Ltd},
title = {{Synthesis and characterization of olivine LiNiPO4for aqueous rechargeable battery}},
url = {http://dx.doi.org/10.1016/j.electacta.2011.01.017},
volume = {56},
year = {2011}
}
@article{Kubota2012,
abstract = {Oxygen-deficient Li 2MnO 3-x (0 {\textless} x {\textless} 0.19) have been directly synthesized from lithium-rich manganese oxide, Li 2MnO 3, using metal hydrides (CaH 2 and LiH) as reducing agents at reaction temperatures of 255-265 °C. The structure of the reduced phase determined by X-ray diffraction experiments has oxygen vacancies in the layered structure, causing slightly larger lattice parameters than the stoichiometric Li 2MnO 3. Reversible oxygen insertion and extraction from the deficient structure observed by the TG measurements suggests fast oxygen diffusion in the layered rock-salt structure. The oxygen-deficient phase shows extremely large 1st charge and discharge capacities of 388 and 305 mAh g -1, respectively. {\textcopyright} 2012 Elsevier B.V.},
author = {Kubota, Kei and Kaneko, Takayuki and Hirayama, Masaaki and Yonemura, Masao and Imanari, Yuichiro and Nakane, Kenji and Kanno, Ryoji},
doi = {10.1016/j.jpowsour.2012.05.061},
file = {:Users/matt/references/Kubota et al. - 2012 - Direct synthesis of oxygen-deficient Li 2MnO 3-x for high capacity lithium battery electrodes.pdf:pdf},
issn = {03787753},
journal = {Journal of Power Sources},
keywords = {Anomalous capacity,Layered cathode material,Li 2MnO 3,Lithium batteries,Lithium manganese oxide,Metal hydride},
pages = {249--255},
publisher = {Elsevier B.V},
title = {{Direct synthesis of oxygen-deficient Li 2MnO 3-x for high capacity lithium battery electrodes}},
url = {http://dx.doi.org/10.1016/j.jpowsour.2012.05.061},
volume = {216},
year = {2012}
}
@article{Chu2016,
abstract = {{\textcopyright} The Author(s) 2016. Civilization continues to be transformed by our ability to harness energy beyond human and animal power. A series of industrial and agricultural revolutions have allowed an increasing fraction of the world population to heat and light their homes, fertilize and irrigate their crops, connect to one another and travel around the world. All of this progress is fuelled by our ability to find, extract and use energy with ever increasing dexterity. Research in materials science is contributing to progress towards a sustainable future based on clean energy generation, transmission and distribution, the storage of electrical and chemical energy, energy efficiency, and better energy management systems.},
author = {Chu, Steven and Cui, Yi and Liu, Nian},
doi = {10.1038/nmat4834},
file = {:Users/matt/references/Chu, Cui, Liu - 2016 - The path towards sustainable energy.pdf:pdf},
issn = {14764660},
journal = {Nature Materials},
number = {1},
pages = {16--22},
publisher = {Nature Publishing Group},
title = {{The path towards sustainable energy}},
url = {http://dx.doi.org/10.1038/nmat4834},
volume = {16},
year = {2016}
}
@article{He2012,
abstract = {Development and discovery of cathode materials with superior performance seem to be tremendous challenges for Li-ion battery scientists. Since the topotactic reaction was first demonstrated in the 1970s, layered Li transition metal oxides (LiMO2, M = Co, Ni, Mn) have been a shining star throughout the research and innovation in intercalation materials due to their appealing merits. Generally the basic LiMO2 with a single kind of transition metal ion suffers from safety concerns and structural instability and can not support high energy Li-ion batteries. Nowadays, Li-stoichiometric mixed metal oxides and Li-excess Mn-based oxides have been considered as the most promising families of cathode materials for large-scale Li-ion batteries with high energy density used for transportation. In the present paper, with the help of a phase diagram tetrahedron, we provide an overview of the major developments in the field of LiMO2 cathode materials. The changes in structure during Li extraction and the phase compatibility of Li mixed metal oxides are highlighted. The latest progress in the research of Li-excess Mn-based oxides is also included.},
author = {He, Ping and Yu, Haijun and Li, De and Zhou, Haoshen},
doi = {10.1039/c2jm14305d},
file = {:Users/matt/references/He et al. - 2012 - Layered lithium transition metal oxide cathodes towards high energy lithium-ion batteries.pdf:pdf},
isbn = {8129861348},
issn = {0959-9428},
journal = {Journal of Materials Chemistry},
number = {9},
pages = {3680},
title = {{Layered lithium transition metal oxide cathodes towards high energy lithium-ion batteries}},
url = {http://xlink.rsc.org/?DOI=c2jm14305d},
volume = {22},
year = {2012}
}
@article{Toni2009,
abstract = {In this tutorial we schematically illustrate four algorithms: (1) ABC rejection for parameter estimation (2) ABC SMC for parameter estimation (3) ABC rejection for model selection on the joint space (4) ABC SMC for model selection on the joint space.},
archivePrefix = {arXiv},
arxivId = {0910.4472},
author = {Toni, Tina and Stumpf, Michael P. H.},
eprint = {0910.4472},
file = {:Users/matt/references/Toni, Stumpf - 2009 - Tutorial on ABC rejection and ABC SMC for parameter estimation and model selection.pdf:pdf},
number = {1},
pages = {104--110},
title = {{Tutorial on ABC rejection and ABC SMC for parameter estimation and model selection}},
url = {http://arxiv.org/abs/0910.4472},
volume = {26},
year = {2009}
}
@article{Myung2007,
abstract = {Surface-modified Li[Li0.05Ni0.4Co 0.15Mn0.4]O2 oxides were studied. The oxide particles were coated by heteroelements such as Al2O3, Nb2O5, Ta2O5, ZrO2 and ZnO. Metal oxide-coated Li[Li0.05Ni0.4Co 0.15Mn0.4]O2 did not show significant difference in X-ray diffraction patterns. Thickness of the formed coating layer was around 10 nm, as observed by transmission electron microscopy. Electrochemical properties of heteroelement-coated Li[Li0.05Ni 0.4Co0.15Mn0.4]O2 were investigated using coin type Li-ion cells employing graphite as an anode at 60°C. Metal oxide-coated Li[Li0.05Ni0.4Co0.15Mn 0.4]O2 obviously showed higher capacity with good cyclability. Also, area-specific impedance was significantly lower for the metal oxide-coated Li[Li0.05Ni0.4-Co0.15Mn 0.4]O2 during cycling, compared with that for bare Li[Li0.05Ni0.4Co0.15Mn0.4]O 2. Among them, Al2O3-coated Li[Li 0.05Ni0.4Co0.15Mn0.4]O2 had the best electrochemical performances. The metal oxide coating layer transformed to metal fluoride layer during cycling, as proved by time-of-flight-secondary ion mass spectroscopy. The newly formed metal fluoride layer would be greatly effective against HF attack during cycling. Possible reasons for the effectiveness of the metal oxide coating are discussed. {\textcopyright} 2007 American Chemical Society.},
author = {Myung, Seung Taek and Izumi, Kentarou and Komaba, Shinichi and Yashiro, Hitoshi and Bang, Hyun Joo and Sun, Yang Kook and Kumagai, Naoaki},
doi = {10.1021/jp0674367},
file = {:Users/matt/references/Myung et al. - 2007 - Functionality of oxide coating for LiLi0.05Ni 0.4Co0.15Mn0.4O2 as positive electrode materials for lithium-ion sec.pdf:pdf},
issn = {19327447},
journal = {Journal of Physical Chemistry C},
number = {10},
pages = {4061--4067},
title = {{Functionality of oxide coating for Li[Li0.05Ni 0.4Co0.15Mn0.4]O2 as positive electrode materials for lithium-ion secondary batteries}},
volume = {111},
year = {2007}
}
@article{Nayak2018,
abstract = {Sodium-ion batteries: The demand for batteries is projected to increase significantly owing to the emerging markets of electric vehicles and stationary energy storage. Sodium-ion batteries have been recently reconsidered with the hope to create low-cost batteries based on abundant elements that could complement lithium-ion battery technology in the future. In this review, we discuss the often surprising consequences of replacing Li+ by Na+ in a battery.},
author = {Nayak, Prasant Kumar and Yang, Liangtao and Brehm, Wolfgang and Adelhelm, Philipp},
doi = {10.1002/anie.201703772},
file = {:Users/matt/references/Nayak et al. - 2018 - From Lithium-Ion to Sodium-Ion Batteries Advantages, Challenges, and Surprises.pdf:pdf},
isbn = {9707211652},
issn = {15213773},
journal = {Angewandte Chemie - International Edition},
keywords = {electrode reactions,energy storage,lithium-ion batteries,sodium-ion batteries},
number = {1},
pages = {102--120},
pmid = {28627780},
title = {{From Lithium-Ion to Sodium-Ion Batteries: Advantages, Challenges, and Surprises}},
volume = {57},
year = {2018}
}
@article{Clement2018,
abstract = {Fluorine substitution for oxygen in cation-disordered lithium-excess transition metal oxides (Li1+xTM1–xO2) used as lithium-ion cathodes was recently demonstrated to improve the reversibility of the processes taking place on charge and discharge by reducing the amount of oxygen loss on charge and preventing major structural rearrangements at high voltage. Yet, little is understood about how fluorine incorporates the oxide structure and impacts its electrochemical properties. Here, we use a combination of experimental (solid-state nuclear magnetic resonance (NMR) spectroscopy) and theoretical techniques (density functional theory (DFT) calculations and Monte Carlo simulations) to investigate the evolution of the local structure around fluorine and lithium and the oxidation state of redox-active nickel during charge and discharge of the Li1.15Ni0.45Ti0.3Mo0.1O1.85F0.15 (LNF15) cathode. We show that fluorine doping introduces short-range order in as-synthesized LNF15 by incorporating in lithium-rich sites wi...},
author = {Cl{\'{e}}ment, Rapha{\"{e}}le J. and Kitchaev, Daniil and Lee, Jinhyuk and {Gerbrand Ceder}},
doi = {10.1021/acs.chemmater.8b03794},
file = {:Users/matt/references/Cl{\'{e}}ment et al. - 2018 - Short-Range Order and Unusual Modes of Nickel Redox in a Fluorine-Substituted Disordered Rocksalt Oxide Lithium.pdf:pdf},
issn = {15205002},
journal = {Chemistry of Materials},
number = {19},
pages = {6945--6956},
title = {{Short-Range Order and Unusual Modes of Nickel Redox in a Fluorine-Substituted Disordered Rocksalt Oxide Lithium-Ion Cathode}},
volume = {30},
year = {2018}
}
@article{Satyavani2016,
abstract = {Lithium ion battery technology has the potential to meet the requirements of high energy density and high power density applications. A continuous search for novel materials is pursued continually to exploit the latent potential of this technology. In this review paper, methods for preparation of Lithium Iron Phosphate are discussed which include solid state and solution based synthesis routes. The methods to improve the electrochemical performance of lithium iron phosphate are presented in detail.},
author = {Satyavani, T. V.S.L. and {Srinivas Kumar}, A. and {Subba Rao}, P. S.V.},
doi = {10.1016/j.jestch.2015.06.002},
file = {:Users/matt/references/Satyavani, Srinivas Kumar, Subba Rao - 2016 - Methods of synthesis and performance improvement of lithium iron phosphate for high rate L.pdf:pdf},
issn = {22150986},
journal = {Engineering Science and Technology, an International Journal},
keywords = {Electrochemical performance,Li-ion battery,Lithium iron phosphate,Solid state synthesis,Solution based synthesis},
number = {1},
pages = {178--188},
publisher = {Elsevier B.V.},
title = {{Methods of synthesis and performance improvement of lithium iron phosphate for high rate Li-ion batteries: A review}},
url = {http://dx.doi.org/10.1016/j.jestch.2015.06.002},
volume = {19},
year = {2016}
}
@article{Dedryvere2017,
author = {Dedryv{\`{e}}re, R{\'{e}}mi and Assat, Gaurav and Iadecola, Antonella and Tarascon, Jean-Marie and Delacourt, Charles},
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 = {0897-4756},
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{Bhandari2019,
abstract = {Computational tools are often useful in resolving the crystal structure of newly discovered materials as well as in predicting existence of the undiscovered materials. The current study illustrates the application of a well-known method of cluster expansion from alloy thermodynamics to resolve the crystal structure of a novel promising cathode compound for Li-ion batteries, Li4Mn2O5. We systematically narrow down the possible space of site orderings through the construction of a gradually improved cluster expansion based on the first principles calculation of total energy to obtain the ground state structure of Li4Mn2O5. The new-found ground state is 66 meV/f.u. lower than the previously determined ground state for this material. On the basis of the new-found Li4Mn2O5-structure, we compute the phase stability of the family of the isostructural 3d transition metal oxides and find that the oxides are metastable in both the lithiated and delithiated states. The exception to this general trend is exhibited by vanadium pentoxide, which is found to be robustly stable in both lithiated and delithiated states. The V2O5 phase in the new structure is more stable by over 1 eV/f.u. compared to the well-known ground state polymorph in Pmmn phase. The delithiation of the lithiated phase can provide a plausible synthesis route to this hitherto unknown ground state polymorph of vanadium pentoxide. The current study not only resolves the crystal structure of Li4Mn2O5, but also predicts the ground state polymorph of V2O5 through a computational route.},
author = {Bhandari, Arihant and Jindal, Puneet and Bhattacharya, Jishnu},
doi = {10.1016/j.commatsci.2018.12.040},
file = {:Users/matt/references/Bhandari, Jindal, Bhattacharya - 2019 - Discovery of new ground state structures for Li4Mn2O5 and V2O5 from first principles.pdf:pdf},
issn = {09270256},
journal = {Computational Materials Science},
keywords = {Cathode materials,Cluster expansion,Crystal structure prediction,First principles,Ground state,Li-ion battery,Polymorph},
number = {December 2018},
pages = {454--459},
publisher = {Elsevier},
title = {{Discovery of new ground state structures for Li4Mn2O5 and V2O5 from first principles}},
url = {https://doi.org/10.1016/j.commatsci.2018.12.040},
volume = {159},
year = {2019}
}
@article{Jin2017,
abstract = {Li-rich layered composite cathode material: 1/2Li2MnO3∙1/2LiMn1/2Ni1/2O2with a hierarchically-structured flake morphology is firstly synthesized with a solvent-controlled organic route. X-ray diffraction evidences a pure lithium-rich layered phase of as-fabricated materials. Transmission electron microscopy investigated that each single flake possesses a highly crystalline nature and it composed by numerous hierarchically-structured plates around 20 nm. Electrochemical performances demonstrates that flake cathode delivered a significantly enhanced rate capability as compared to conventional particles prepared by regular co-precipitation method. The specific capacity of flakes cycled at 0.1 and 1 C were 210 and 155 mAh/g, respectively. Cyclic voltammetry represents distinct intercalation mechanisms between two samples, in which a higher lithium diffusivity is derived by flakes with respect to particle ones. Electrochemical impedance profiles shows that the charge-transfer resistances of flake cathodes could be effectively suppressed with respect to particles after cycled at elevated discharge rates. This study provides an alternative approach for synthesizing morphologically-tailored Li-rich layered cathode and virtually proves the ability to tolerant high current input and can preserve a good cycling retention.},
author = {Jin, Yi Chun and Duh, Jenq Gong},
doi = {10.1016/j.ensm.2016.10.009},
file = {:Users/matt/references/Jin, Duh - 2017 - Hierarchically-structured nanocrystalline lithium rich layered composites with enhanced rate performances for lithium.pdf:pdf},
issn = {24058297},
journal = {Energy Storage Materials},
keywords = {Cathode material,Flake-like,Hierarchically-structured,Li-rich layered composite,Lithium ion battery},
number = {November 2016},
pages = {157--163},
publisher = {Elsevier},
title = {{Hierarchically-structured nanocrystalline lithium rich layered composites with enhanced rate performances for lithium ion battery}},
url = {http://dx.doi.org/10.1016/j.ensm.2016.10.009},
volume = {6},
year = {2017}
}
@article{Chen2016,
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},
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{Deng2015,
abstract = {Solid electrolytes that are chemically stable and have a high ionic conductivity would dramatically enhance the safety and operating lifespan of rechargeable lithium batteries. Here, we apply a multi-technique approach to the Li-ion conducting system (1–z)Li4SiO4–(z)Li3PO4 with the aim of developing a solid electrolyte with enhanced ionic conductivity. Previously unidentified superstructure and immiscibility features in high-purity samples are characterized by X-ray and neutron diffraction across a range of compositions (z = 0.0–1.0). Ionic conductivities from AC impedance measurements and large-scale molecular dynamics (MD) simulations are in good agreement, showing very low values in the parent phases (Li4SiO4 and Li3PO4) but orders of magnitude higher conductivities (10–3 S/cm at 573 K) in the mixed compositions. The MD simulations reveal new mechanistic insights into the mixed Si/P compositions in which Li-ion conduction occurs through 3D pathways and a cooperative interstitial mechanism; such correla...},
author = {Deng, Yue and Eames, Christopher and Chotard, Jean-No{\"{e}}l and Lal{\`{e}}re, Fabien and Seznec, Vincent and Emge, Steffen and Pecher, Oliver and Grey, Clare P. and Masquelier, Christian and Islam, M. Saiful},
doi = {10.1021/jacs.5b04444},
isbn = {0002-7863},
issn = {0002-7863},
journal = {Journal of the American Chemical Society},
number = {28},
pages = {9136--9145},
pmid = {26118319},
title = {{Structural and Mechanistic Insights into Fast Lithium-Ion Conduction in Li 4 SiO 4 –Li 3 PO 4 Solid Electrolytes}},
url = {http://pubs.acs.org/doi/abs/10.1021/jacs.5b04444},
volume = {137},
year = {2015}
}
@article{Lanz2013,
abstract = {Layered-layered oxides of the type xLi2MnO3 (1 - x)LiMO2(M = Mn, Ni, Co) have been postulated to con-tain Li 2MnO3domains which, upon electrochemical activation, give rise to a characteristic potentialplateau at 4.5 V vs. Li+/Li. To improve our understanding of the complex reaction mechanisms at play,we applied in situ Raman microscopy to investigate the constituent Li2MnO3. Li2MnO3synthesised via atwo-step solid-state reaction was characterised by scanning electron microscopy and X-ray diffraction.Preliminary electrochemical tests and ex situ Raman microscopy showed the need for elevated tempera-tures to achieve activation. For the first time, in situ Raman microscopy (at 50°C) confirmed the activationof Li2MnO 3. The main signal at 615 cm-1shifted to higher wavenumbers upon charging. After reaching4.4 V vs. Li+/Li, this shift grew significantly, which is in good agreement with the onset of the poten-tial plateau in both Li2MnO3and xLi2MnO3 (1 - x)LiMO2, and is assigned to the partial formation of aspinel-like phase. {\textcopyright} 2013 Elsevier Ltd. All rights reserved.},
author = {Lanz, Patrick and Villevieille, Claire and Nov{\'{a}}k, Petr},
doi = {10.1016/j.electacta.2013.07.130},
file = {:Users/matt/references/Lanz, Villevieille, Nov{\'{a}}k - 2013 - Electrochemical activation of Li2MnO3at elevated temperatureinvestigated by in situ Raman microscopy.pdf:pdf},
issn = {00134686},
journal = {Electrochimica Acta},
keywords = {Electrochemical activation,HE-NCM positive electrode material,In situ,Li-ion batteries,Raman microscopy},
pages = {426--432},
publisher = {Elsevier Ltd},
title = {{Electrochemical activation of Li2MnO3at elevated temperatureinvestigated by in situ Raman microscopy}},
url = {http://dx.doi.org/10.1016/j.electacta.2013.07.130},
volume = {109},
year = {2013}
}
@article{Fergus2010,
abstract = {Lithium-ion batteries are important for energy storage in a wide variety of applications including consumer electronics, transportation and large-scale energy production. The performance of lithium-ion batteries depends on the materials used. One critical component is the electrolyte, which is the focus of this paper. In particular, inorganic ceramic and organic polymer solid-electrolyte materials are reviewed. Solid electrolytes provide advantages in terms of simplicity of design and operational safety, but typically have conductivities that are lower than those of organic liquid electrolytes. This paper provides a comparison of the conductivities of solid-electrolyte materials being used or developed for use in lithium-ion batteries. {\textcopyright} 2010 Elsevier B.V. All rights reserved.},
author = {Fergus, Jeffrey W.},
doi = {10.1016/j.jpowsour.2010.01.076},
file = {:Users/matt/references/Fergus - 2010 - Ceramic and polymeric solid electrolytes for lithium-ion batteries.pdf:pdf},
isbn = {0378-7753},
issn = {03787753},
journal = {Journal of Power Sources},
keywords = {LISICON,Lithium-ion batteries,Lithium-ion conductors,PEO,PVdF,Solid electrolytes},
number = {15},
pages = {4554--4569},
publisher = {Elsevier B.V.},
title = {{Ceramic and polymeric solid electrolytes for lithium-ion batteries}},
url = {http://dx.doi.org/10.1016/j.jpowsour.2010.01.076},
volume = {195},
year = {2010}
}
@article{Shin2016,
abstract = {{\textcopyright} 2016 American Chemical Society. One of the most promising avenues for future high energy Li-ion batteries originate from the family of Li-rich layered cathodes. However, while exhibiting excellent initial capacity, these materials also suffer from voltage fade, high impedance, and poor rate capability, particularly in the Mn-rich, high Li excess concentration regime. Though it is clear that the Li 2 MnO 3 component contributes to the high capacity as well as the chemical and structural degradation of the material, the inherent ionic conductivity of the material has not been clarified. In this work, we investigate the delithiation mechanism, involving coherent Li migration from two layers by first-principles density functional theory. Surprisingly, and contrary to expectations from available experimental results, we find that the pristine material exhibits excellent Li mobility enabling facile Li extraction from both the transition metal layer and Li-layer. Generally, the Li-extractions are highly accelerated by di- and trivacancy clusters, which stabilize the saddle point tetrahedral sites. Hence, we deduce that the observed inferior rate behavior of this class of Li cathode materials is not due to intrinsic poor bulk ionic mobility, but more likely due to surface-passivation, structural deterioration, and/or particle-particle electrode-level transport limitations.},
author = {Shin, Yongwoo and Ding, Hong and Persson, Kristin A.},
doi = {10.1021/acs.chemmater.5b04862},
file = {:Users/matt/references/Shin, Ding, Persson - 2016 - Revealing the Intrinsic Li Mobility in the Li 2 MnO 3 Lithium-Excess Material.pdf:pdf},
issn = {15205002},
journal = {Chemistry of Materials},
number = {7},
pages = {2081--2088},
title = {{Revealing the Intrinsic Li Mobility in the Li 2 MnO 3 Lithium-Excess Material}},
volume = {28},
year = {2016}
}
@article{Wang2018,
abstract = {Electrical and ionic conductivity are two major limiting factors for LiCoPO4cathode material. To overcome these shortcomings, a Cr-substituted LiCoPO4core with a conductive carbon layer cathode material is synthesized using the sol-gel method. The physical chemistry properties of these materials are systematically investigated by using various characterization methods. For instance, the XRD and Rietveld refinement results reveal that Cr successfully substitutes the Co within the LiCoPO4core to form LiCo1-1.5xCrxPO4/C (x = 0, 0.02, 0.04, 0.06) without changing the olivine structure but exhibits a decrease in the unit cell volume with increasing Cr substitution. SEM and TEM images indicate that Cr substitution does not lead to changes in the basic morphology of LiCo1-1.5xCrxPO4/C (x = 0, 0.02, 0.04, 0.06) material, which is composed of agglomerated nanoparticles with an 8 nm carbon layer on the surface. The EDS and XPS results confirm that Cr is uniformly distributed on the surface and that the oxidation state of Cr is +3. FTIR spectra indicate that the antisite defect concentration decreases with increasing Cr substitution. Furthermore, Cr substitution significantly improves the electrochemical performances of LiCo1-1.5xCrxPO4/C (x = 0.02, 0.04, 0.06) cathode. Notably, the LiCo0.94Cr0.04PO4/C delivers an initial discharge capacity of 144 mA h g−1at 0.1 C and shows a capacity retention of 71{\%} after 100 cycles between 3.0 and 5.0 V. The CV and EIS results indicate that the polarization is reduced and that the electronic and ionic conductivities are improved by Cr substitution. The good electrochemical performances for Cr-substituted LiCoPO4/C electrodes are attributed to the lower antisite defect concentration, as the reduction of polarization, the improvement of electronic and ion conductivity and the uniform carbon layer. These features will accelerate the commercial application of LiCoPO4towards the start-art of the high voltage lithium-ion batteries.},
author = {Wang, Yue and Chen, Junhong and Qiu, Jingyi and Yu, Zhongbao and Ming, Hai and Li, Meng and Zhang, Songtong and Yang, Yusheng},
doi = {10.1016/j.jssc.2017.08.039},
file = {:Users/matt/references/Wang et al. - 2018 - Cr-substituted LiCoPO4core with a conductive carbon layer towards high-voltage lithium-ion batteries.pdf:pdf},
issn = {1095726X},
journal = {Journal of Solid State Chemistry},
keywords = {Cathode,Cr substitution,High voltage,LiCoPO4,Lithium-ion battery},
number = {September 2017},
pages = {32--41},
publisher = {Elsevier Inc.},
title = {{Cr-substituted LiCoPO4core with a conductive carbon layer towards high-voltage lithium-ion batteries}},
url = {http://dx.doi.org/10.1016/j.jssc.2017.08.039},
volume = {258},
year = {2018}
}
@article{Bachman2016,
abstract = {This Review is focused on ion-transport mechanisms and fundamental properties of solid-state electrolytes to be used in electrochemical energy-storage systems. Properties of the migrating species significantly affecting diffusion, including the valency and ionic radius, are discussed. The natures of the ligand and metal composing the skeleton of the host framework are analyzed and shown to have large impacts on the performance of solid-state electrolytes. A comprehensive identification of the candidate migrating species and structures is carried out. Not only the bulk properties of the conductors are explored, but the concept of tuning the conductivity through interfacial effects?specifically controlling grain boundaries and strain at the interfaces?is introduced. High-frequency dielectric constants and frequencies of low-energy optical phonons are shown as examples of properties that correlate with activation energy across many classes of ionic conductors. Experimental studies and theoretical results are discussed in parallel to give a pathway for further improvement of solid-state electrolytes. Through this discussion, the present Review aims to provide insight into the physical parameters affecting the diffusion process, to allow for more efficient and target-oriented research on improving solid-state ion conductors.},
author = {Bachman, John Christopher and Muy, Sokseiha and Grimaud, Alexis and Chang, Hao Hsun and Pour, Nir and Lux, Simon F. and Paschos, Odysseas and Maglia, Filippo and Lupart, Saskia and Lamp, Peter and Giordano, Livia and Shao-Horn, Yang},
doi = {10.1021/acs.chemrev.5b00563},
file = {:Users/matt/references/Bachman et al. - 2016 - Inorganic Solid-State Electrolytes for Lithium Batteries Mechanisms and Properties Governing Ion Conduction.pdf:pdf},
issn = {15206890},
journal = {Chemical Reviews},
number = {1},
pages = {140--162},
title = {{Inorganic Solid-State Electrolytes for Lithium Batteries: Mechanisms and Properties Governing Ion Conduction}},
volume = {116},
year = {2016}
}
@article{Hautier2011,
abstract = {Phosphate materials are being extensively studied as lithium-ion battery electrodes. In this work, we present a high-throughput ab initio analysis of phosphates as cathode materials. Capacity, voltage, specific energy, energy density, and thermal stability are evaluated computationally on thousands of compounds. The limits in terms of gravimetric and volumetric capacity inherent to the phosphate chemistry are determined. Voltage ranges for all redox couples in phosphates are provided, and the structural factors influencing the voltages are analyzed. We reinvestigate whether phosphate materials are inherently safe and find that, for the same oxidation state, oxygen release happens thermodynamically at lower temperature for phosphates than for oxides. These findings are used to recommend specific chemistries within the phosphate class and to show the intrinsic limits of certain materials of current interest (e.g., LiCoPO4 and LiNiPO4).},
author = {Hautier, Geoffroy and Jain, Anubhav and Ong, Shyue Ping and Kang, Byoungwoo and Moore, Charles and Doe, Robert and Ceder, Gerbrand},
doi = {10.1021/cm200949v},
file = {:Users/matt/references/Hautier et al. - 2011 - Phosphates as lithium-ion battery cathodes An evaluation based on high-throughput ab initio calculations.pdf:pdf},
isbn = {0897-4756},
issn = {08974756},
journal = {Chemistry of Materials},
keywords = {DFT,Li-ion battery,ab initio,cathode,high-throughput,phosphates,safety,thermal stability},
number = {15},
pages = {3495--3508},
title = {{Phosphates as lithium-ion battery cathodes: An evaluation based on high-throughput ab initio calculations}},
volume = {23},
year = {2011}
}
@article{Dawson2018a,
abstract = {Combined computational and experimental examination of lithium-ion and proton dynamics in next-generation anti-perovskite solid electrolytes. All-solid-state Li-ion batteries are currently attracting considerable research attention as they present a viable opportunity for increased energy density and safety when compared to conventional liquid electrolyte-based devices. The Li-rich anti-perovskite Li 3−x OH x Cl has generated recent interest as a potential solid electrolyte material, but its lithium and proton transport capabilities as a function of composition are not fully characterised. In this work, we apply a combination of ab initio molecular dynamics and 1 H, 2 H and 7 Li solid-state NMR spectroscopy to study the mobility of lithium ions and protons in Li 3−x OH x Cl. Our calculations predict a strongly exothermic hydration enthalpy for Li 3 OCl, which explains the ease with which this material absorbs moisture and the difficulty in synthesising moisture-free samples. We show that the activation energy for Li-ion conduction increases with increasing proton content. The atomistic simulations indicate fast Li-ion diffusion but rule out the contribution of long-range proton diffusion. These findings are supported by variable-temperature solid-state NMR experiments, which indicate localised proton motion and long-range Li-ion mobility that are intimately connected. Our findings confirm that Li 3−x OH x Cl is a promising solid electrolyte material for all-solid-state Li-ion batteries. },
author = {Dawson, James A. and Attari, Tavleen S. and Chen, Hungru and Emge, Steffen P. and Johnston, Karen E. and Islam, M. Saiful},
doi = {10.1039/c8ee00779a},
file = {:Users/matt/references/Dawson et al. - 2018 - Elucidating lithium-ion and proton dynamics in anti-perovskite solid electrolytes.pdf:pdf},
issn = {17545706},
journal = {Energy and Environmental Science},
number = {10},
pages = {2993--3002},
publisher = {Royal Society of Chemistry},
title = {{Elucidating lithium-ion and proton dynamics in anti-perovskite solid electrolytes}},
volume = {11},
year = {2018}
}
@article{Artrith2017,
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{Barnes1992,
author = {Bush, T. S. and Catlow, C. R A and Battle, P. D},
doi = {21-April-2015},
file = {:Users/matt/references/Bush, Catlow, Battle - 1995 - Evolutionary Programming Techniques for predicting Inorganic Crystal Structures.pdf:pdf},
isbn = {1111111111},
issn = {0024-094X},
journal = {Journal of Materials Chemistry},
pages = {1269--1272},
title = {{Evolutionary Programming Techniques for predicting Inorganic Crystal Structures}},
volume = {5},
year = {1995}
}
@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{Yabuuchi2008,
abstract = {Thermal instability of pristine LiNi 0.5 Mn 0.5 O 2 powder and cycled Li x Ni 0.5 Mn 0.5 O 2 electrodes in the charged (x = 0.2) and discharged (x = 0.9) states (without electrolyte) was studied by in situ synchrotron powder X-ray diffraction and thermogravimetric analysis (TGA) in the temperature range from 25 to 600 °C in inert atmosphere. Neither structural change nor oxygen loss was found in rhombohedral layered LiNi 0.5 Mn 0.5 O 2 upon heating to 600 °C. Li x Ni 0.5 Mn 0.5 O 2 electrodes were found to retain the rhombohedral, layered structure with space group R3̄m until the temperature reached ∼300 °C (∼275 °C for Li 0.2 Ni 0.5 Mn 0.5 O 2 and ∼350 °C for Li 0.9 Ni 0.5 Mn 0.5 O 2 ). Rietveld refinement revealed that a considerable amount of octahedral cations migrated from the transition metal layer to the Li layer in the rhombohedral structure of Li 0.2 Ni 0.5 Mn 0.5 O 2 from 100 to 275 °C while no detectable change in the cation distribution was noted for Li 0.9 Ni 0.5 Mn 0.5 O 2 up to 300 °C. TGA results showed that the weight loss from Li 0.2 Ni 0.5 Mn 0.5 O 2 and Li 0.9 Ni 0.5 Mn 0.5 O 2 began at ∼260 °C and ∼400 °C, respectively, and considerably higher weight loss was found for Li 0.2 Ni 0.5 Mn 0.5 O 2 relative to Li 0.9 Ni 0.5 Mn 0.5 O 2 upon heating. The thermal decomposition of charged Li 0.2 Ni 0.5 Mn 0.5 O 2 was found to occur at ∼300 °C and to include the following processes: (1) the formation of a spinel-type structure (Fd3̄m) at ∼300 °C, which was shown present between 300 °C and 600 °C, and (2) the formation of a rocksalt-type phase (Fm3̄m) at ∼500 °C, which was shown to be present between 500 °C and 600 °C. In addition to these two phase transitions, recrystallization of a rhombohedral phase (having unit cell dimensions similar to those of pristine LiNi05Mn05O2 but with considerably more interlayer mixing of Li and transition metal ions) was observed upon heating Li 0.9 Ni 0.5 Mn 0.5 O 2 to 600 °C, which was accompanied with the appearance of Ni metal. The onset temperatures of structural transitions to the spinel-type and rocksalt-type structures from Li 0.2 Ni 0.5 Mn 0.5 O 2 were ∼100 °C and ∼230 °C higher than those previously reported for Li x NiO 2 (x = 0.3) measured under similar conditions in previous studies, respectively. {\textcopyright} 2008 American Chemical Society.},
author = {Yabuuchi, Naoaki and Kim, Yong Tae and Li, Hayley H. and Shao-Horn, Yang},
doi = {10.1021/cm800314d},
file = {:Users/matt/references/Yabuuchi et al. - 2008 - Thermal instability of cycled LixNi0.5Mn 0.5O2 electrodes An in situ synchrotron X-ray powder diffraction study.pdf:pdf},
issn = {08974756},
journal = {Chemistry of Materials},
number = {15},
pages = {4936--4951},
title = {{Thermal instability of cycled LixNi0.5Mn 0.5O2 electrodes: An in situ synchrotron X-ray powder diffraction study}},
volume = {20},
year = {2008}
}
@article{Buqa2005,
abstract = {Several TIMREX{\textregistered} synthetic and natural graphite negative electrode materials with different particle size distributions were tested with regard to their compatibility with propylene carbonate used as electrolyte component in lithium-ion cells. The first lithium insertion properties of these graphite materials were characterised in electrochemical lithium half-cells containing 1 M LiPF6 in ethylene carbonate/propylene carbonate as electrolyte system. Post mortem scanning electron microscopy was applied to study the exfoliation process observed for some of these graphite materials especially with coarser particle sizes. X-ray diffraction, Raman spectroscopy and nitrogen gas adsorption were used to characterise and correlate the material bulk and surface properties of the graphite materials with their electrochemical performance. Differential electrochemical mass spectrometry was applied to study the passivation process of the graphite material surface during the first electrochemical reduction. Non-exfoliating graphite materials indicate the formation of an efficient solid electrolyte interphase, which seems to be kinetically controlled by intrinsic properties of the graphite material bulk and surface. {\textcopyright} 2005 Elsevier B.V. All rights reserved.},
author = {Buqa, H. and W{\"{u}}rsig, A. and Goers, D. and Hardwick, L. J. and Holzapfel, M. and Nov{\'{a}}k, P. and Krumeich, F. and Spahr, M. E.},
doi = {10.1016/j.jpowsour.2005.03.106},
file = {:Users/matt/references/Buqa et al. - 2005 - Behaviour of highly crystalline graphites in lithium-ion cells with propylene carbonate containing electrolytes.pdf:pdf},
issn = {03787753},
journal = {Journal of Power Sources},
keywords = {Graphite exfoliation,Graphite negative electrode materials,Propylene carbonate electrolyte,Rechargeable lithium batteries},
number = {1-2},
pages = {134--141},
title = {{Behaviour of highly crystalline graphites in lithium-ion cells with propylene carbonate containing electrolytes}},
volume = {146},
year = {2005}
}
@article{Maeyoshi2017,
abstract = {To enhance the low cycle stability of LiCoPO4, the development of stable separators in batteries is required, since they are oxidized in the high-voltage system at around 5{\"{i}}¿½V, affecting the cycle performance of high-voltage lithium-ion batteries. The performance of the batteries also depends on the porous structure of separators. Here we report improved coulombic efficiency and capacity retention of LiCoPO4by using a three-dimensionally ordered macroporous polyimide (3DOM PI) separator, compared with a conventional polypropylene separator with heterogeneous pore structure. The enhanced cycle stability of the cell using 3DOM PI separator is attributed to its ordered macroporous structure and high anodic stability. The uniform current distribution created by the ordered macroporous structure results in the low overpotential during charge process, preventing the oxidation of electrolyte and the growth of the resistive film on the cathode surface during cycling. Furthermore, the high anodic stability of 3DOM PI separator maintains its chemical and macroporous structures after cycling at high potentials, leading to the superior stability of the cell.},
author = {Maeyoshi, Yuta and Miyamoto, Shohei and Munakata, Hirokazu and Kanamura, Kiyoshi},
doi = {10.1016/j.jpowsour.2017.03.053},
file = {:Users/matt/references/Maeyoshi et al. - 2017 - Enhanced cycle stability of LiCoPO4by using three-dimensionally ordered macroporous polyimide separator.pdf:pdf},
issn = {03787753},
journal = {Journal of Power Sources},
keywords = {High voltage,Lithium cobalt phosphate,Lithium-ion battery,Polyimide,Separator,Three-dimensionally ordered macroporous structure},
pages = {103--108},
publisher = {Elsevier B.V},
title = {{Enhanced cycle stability of LiCoPO4by using three-dimensionally ordered macroporous polyimide separator}},
url = {http://dx.doi.org/10.1016/j.jpowsour.2017.03.053},
volume = {350},
year = {2017}
}
@article{Julien2014,
abstract = {After an introduction to lithium insertion compounds and the principles of Li-ion cells, we present a comparative study of the physical and electrochemical properties of positive electrodes used in lithium-ion batteries (LIBs). Electrode materials include three different classes of lattices according to the dimensionality of the Li+ ion motion in them: olivine, layered transition-metal oxides and spinel frameworks. Their advantages and disadvantages are compared with emphasis on synthesis difficulties, electrochemical stability, faradaic performance and security issues.},
author = {Julien, Christian M and Mauger, Alain and Zaghib, Karim and Groult, Henri},
doi = {10.3390/inorganics2020132},
file = {:Users/matt/references/Julien et al. - 2014 - Comparative Issues of Cathode Materials for Li-Ion Batteries.pdf:pdf},
isbn = {2304-6740},
issn = {2304-6740},
journal = {Inorganics},
keywords = {Li-ion batteries,li-ion batteries,lithium-insertion compounds,phase diagram,safety},
pages = {132--154},
title = {{Comparative Issues of Cathode Materials for Li-Ion Batteries}},
volume = {2},
year = {2014}
}
@article{Padhi1997,
author = {Padhi, A.K. and Nanjundaswamy, K.S. and Goodenough, J. B.},
file = {:Users/matt/references/Padhi, Nanjundaswamy, Goodenough - 1997 - Phospho-olivines as Positive-Electrode Materials for Rechargeable Lithium Batteries.pdf:pdf},
journal = {Journal of The Electrochemical Society},
number = {4},
pages = {1188--1194},
title = {{Phospho-olivines as Positive-Electrode Materials for Rechargeable Lithium Batteries}},
volume = {144},
year = {1997}
}
@article{StevePlimton1995,
abstract = {Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently-those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers-the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90 {\%} and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C90 processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics situations are also discussed.},
archivePrefix = {arXiv},
arxivId = {10.1002/nag.2347},
author = {{Steve Plimton}},
doi = {https://doi.org/10.1006/jcph.1995.1039},
eprint = {nag.2347},
file = {:Users/matt/references/Steve Plimton - 1995 - Fast Parallel Algorithms for Short-Range Molecular Dynamics.pdf:pdf},
isbn = {0021-9991},
issn = {00219991},
journal = {Journal of Computational Physics},
keywords = {N-body problem,molecular dynamics,parallel computing},
number = {1},
pages = {1--19},
pmid = {8987871},
primaryClass = {10.1002},
title = {{Fast Parallel Algorithms for Short-Range Molecular Dynamics}},
url = {http://www.cs.sandia.gov/∼sjplimp/main.html},
volume = {117},
year = {1995}
}
@article{Heenen2019,
abstract = {Antiperovskite glasses such as Li3OCl and doped analogues have been proposed as excellent electrolytes for all-solid-state Li ion batteries (ASSB). Incorporating these electrolytes in ASSBs results in puzzling properties. This Letter describes a theoretical Li3OCl glass created by conventional melt–quench procedures. The ion conductivities are calculated using molecular dynamics based on a polarizable force field that is fitted to an extensive set of density functional theory-based energies, forces, and stresses for a wide range of nonequilibrium structures encompassing crystal, glass, and melt. We find high Li+ ion conductivity in good agreement with experiments. However, we also find that the Cl– ion is mobile as well so that the Li3OCl glass is not a single-ion conductor, with a transference number t+ ≈ 0.84. This has important implications for its use as an electrolyte for all-solid-state batteries because the Cl could react irreversibly with the electrodes and/or produce glass decomposition during discharge–charge.},
author = {Heenen, Hendrik H. and Voss, Johannes and Scheurer, Christoph and Reuter, Karsten and Luntz, Alan C.},
doi = {10.1021/acs.jpclett.9b00500},
file = {:Users/matt/references/Heenen et al. - 2019 - Multi-ion Conduction in Li 3 OCl Glass Electrolytes.pdf:pdf},
issn = {19487185},
journal = {Journal of Physical Chemistry Letters},
number = {9},
pages = {2264--2269},
title = {{Multi-ion Conduction in Li 3 OCl Glass Electrolytes}},
volume = {10},
year = {2019}
}
@article{Jiang2015,
abstract = {{\textless}p{\textgreater} An effective tool for accurately describing the structure of hexagonal and orthorhombic YMnO {\textless}sub{\textgreater}3{\textless}/sub{\textgreater} simultaneously. {\textless}/p{\textgreater}},
author = {Jiang, Ning and Woodley, Scott M. and Catlow, C. Richard A. and Zhang, X.},
doi = {10.1039/c4tc02759k},
file = {:Users/matt/references/Jiang et al. - 2015 - Applying a new interatomic potential for the modelling of hexagonal and orthorhombic YMnOinf3inf.pdf:pdf},
isbn = {2050-7526},
issn = {20507526},
journal = {Journal of Materials Chemistry C},
number = {18},
pages = {4787--4793},
publisher = {Royal Society of Chemistry},
title = {{Applying a new interatomic potential for the modelling of hexagonal and orthorhombic YMnO{\textless}inf{\textgreater}3{\textless}/inf{\textgreater}}},
volume = {3},
year = {2015}
}
@article{Jain2013,
abstract = {Accelerating the discovery of advanced materials is essential for human welfare and sustainable, clean energy. In this paper, we introduce the Materials Project (www.materialsproject.org), a core program of the Materials Genome Initiative that uses high-throughput computing to uncover the properties of all known inorganic materials. This open dataset can be accessed through multiple channels for both interactive exploration and data mining. The Materials Project also seeks to create open-source platforms for developing robust, sophisticated materials analyses. Future efforts will enable users to perform ‘‘rapid-prototyping'' of new materials in silico, and provide researchers with new avenues for cost-effective, data-driven materials design.},
author = {Jain, Anubhav and Ong, Shyue Ping and Hautier, Geoffroy and Chen, Wei and Richards, William Davidson and Dacek, Stephen and Cholia, Shreyas and Gunter, Dan and Skinner, David and Ceder, Gerbrand and Persson, Kristin A.},
doi = {10.1063/1.4812323},
file = {:Users/matt/references/Jain et al. - 2013 - Commentary The materials project A materials genome approach to accelerating materials innovation.pdf:pdf},
issn = {2166532X},
journal = {APL Materials},
number = {1},
title = {{Commentary: The materials project: A materials genome approach to accelerating materials innovation}},
volume = {1},
year = {2013}
}
@article{Ellis2010,
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.pdf:pdf},
isbn = {0897-4756},
issn = {08974756},
journal = {Chemistry of Materials},
number = {3},
pages = {691--714},
pmid = {20358075},
title = {{Positive electrode materials for Li-Ion and Li-batteries}},
volume = {22},
year = {2010}
}
@article{Urban2016,
abstract = {Cation-disordered lithium-excess metal oxides have recently emerged as a promising new class of high-energy-density cathode materials for Li-ion batteries, but the exploration of disordered materials has been hampered by their vast and unexplored composition space. This study proposes a practical methodology for the identification of stable cation-disordered rocksalts. Here, it is established that the efficient method, which makes use of special quasirandom structures, correctly predicts cation-ordering strengths in agreement with accurate Monte-Carlo simulations and experimental observations. By applying the approach to the composition space of ternary oxides with formula unit LiA0.5B0.5O2 (A, B: transition metals), this study discovers a previously unknown cation-disordered structure, LiCo0.5Zr0.5O2, that may function as the basis for a new class of cation-disordered cathode materials. This computational prediction is confirmed experimentally by solid-state synthesis and subsequent characterization by powder X-ray diffraction demonstrating the potential of the computational screening of large composition spaces for accelerating materials discovery.},
author = {Urban, Alexander and Matts, Ian and Abdellahi, Aziz and Ceder, Gerbrand},
doi = {10.1002/aenm.201600488},
file = {:Users/matt/references/Urban et al. - 2016 - Computational Design and Preparation of Cation-Disordered Oxides for High-Energy-Density Li-Ion Batteries.pdf:pdf},
issn = {16146840},
journal = {Advanced Energy Materials},
keywords = {DFT calculations,cation disorder,cluster expansion,lithium batteries,transition-metal oxides},
number = {15},
title = {{Computational Design and Preparation of Cation-Disordered Oxides for High-Energy-Density Li-Ion Batteries}},
volume = {6},
year = {2016}
}
@article{Clement2018,
abstract = {Fluorine substitution for oxygen in cation-disordered lithium-excess transition metal oxides (Li1+xTM1–xO2) used as lithium-ion cathodes was recently demonstrated to improve the reversibility of the processes taking place on charge and discharge by reducing the amount of oxygen loss on charge and preventing major structural rearrangements at high voltage. Yet, little is understood about how fluorine incorporates the oxide structure and impacts its electrochemical properties. Here, we use a combination of experimental (solid-state nuclear magnetic resonance (NMR) spectroscopy) and theoretical techniques (density functional theory (DFT) calculations and Monte Carlo simulations) to investigate the evolution of the local structure around fluorine and lithium and the oxidation state of redox-active nickel during charge and discharge of the Li1.15Ni0.45Ti0.3Mo0.1O1.85F0.15 (LNF15) cathode. We show that fluorine doping introduces short-range order in as-synthesized LNF15 by incorporating in lithium-rich sites wi...},
author = {Cl{\'{e}}ment, Rapha{\"{e}}le J. and Kitchaev, Daniil and Lee, Jinhyuk and {Gerbrand Ceder}},
doi = {10.1021/acs.chemmater.8b03794},
file = {:Users/matt/references/Cl{\'{e}}ment et al. - 2018 - Short-Range Order and Unusual Modes of Nickel Redox in a Fluorine-Substituted Disordered Rocksalt Oxide Lithium.pdf:pdf},
issn = {15205002},
journal = {Chemistry of Materials},
number = {19},
pages = {6945--6956},
title = {{Short-Range Order and Unusual Modes of Nickel Redox in a Fluorine-Substituted Disordered Rocksalt Oxide Lithium-Ion Cathode}},
volume = {30},
year = {2018}
}
@article{Robertson2003,
abstract = {Lithium intercalation compounds based on lithium manganese oxides are of great importance as positive electrodes for rechargeable lithium batteries. It is widely accepted that Li+ may be extracted (deintercalated) from such lithium manganese oxides accompanied by oxidation of Mn up to a maximum oxidation state of +4. However, it has been suggested recently that further Li+ removal may be possible. Among the mechanisms that have been proposed to charge balance the removal of Li+ are Mn oxidation beyond +4 or loss of O2-. To investigate this phenomenon we have selected Li2MnO3, a layered compound Li[Li1/3Mn2/3]O2 with a ready supply of mobile Li+ ions but with all Mn already in the +4 oxidation state. We show that a substantial quantity of Li (at least 1.39 Li) may be removed. At 55 °C this occurs exclusively by oxidation of the nonaqueous electrolyte, thus generating H+ which exchange one-for-one with Li+ to form Li2-xHxMnO3. The presence of H+ between the oxide layers results in a change of the layer stacking from O3 to P3, the latter being more stable for O?H?O bonding. At 30 °C initial Li removal is accompanied by oxygen loss (effective removal of Li2O) but further Li+ removal involves the same proton exchange mechanism as observed at 55 °C. The reaction is partially reversible. On extended cycling the material converts to spinel.$\backslash$nLithium intercalation compounds based on lithium manganese oxides are of great importance as positive electrodes for rechargeable lithium batteries. It is widely accepted that Li+ may be extracted (deintercalated) from such lithium manganese oxides accompanied by oxidation of Mn up to a maximum oxidation state of +4. However, it has been suggested recently that further Li+ removal may be possible. Among the mechanisms that have been proposed to charge balance the removal of Li+ are Mn oxidation beyond +4 or loss of O2-. To investigate this phenomenon we have selected Li2MnO3, a layered compound Li[Li1/3Mn2/3]O2 with a ready supply of mobile Li+ ions but with all Mn already in the +4 oxidation state. We show that a substantial quantity of Li (at least 1.39 Li) may be removed. At 55 °C this occurs exclusively by oxidation of the nonaqueous electrolyte, thus generating H+ which exchange one-for-one with Li+ to form Li2-xHxMnO3. The presence of H+ between the oxide layers results in a change of the layer stacking from O3 to P3, the latter being more stable for O?H?O bonding. At 30 °C initial Li removal is accompanied by oxygen loss (effective removal of Li2O) but further Li+ removal involves the same proton exchange mechanism as observed at 55 °C. The reaction is partially reversible. On extended cycling the material converts to spinel.},
author = {Robertson, Alastair D. and Bruce, Peter G.},
doi = {10.1021/cm030047u},
file = {:Users/matt/references/Robertson, Bruce - 2003 - Mechanism of electrochemical activity in Li2MnO3.pdf:pdf},
issn = {08974756},
journal = {Chemistry of Materials},
number = {10},
pages = {1984--1992},
title = {{Mechanism of electrochemical activity in Li2MnO3}},
volume = {15},
year = {2003}
}
@misc{UnitedStatesGeologicalSurvey2016,
author = {{United States Geological Survey}},
title = {{Commodity Statistics and Information}},
year = {2016}
}
@article{Cherkashinin2018a,
author = {Cherkashinin, Gennady and Eilhardt, Robert and Lebedev, Mikhail V. and Nappini, Silvia and Magnano, Elena and Jaegermann, Wolfram},
doi = {10.1149/2.0211804jes},
file = {:Users/matt/references/Cherkashinin et al. - 2018 - Olivine-LiNiPO sub4sub Thin Films Chemical Compatibility with Liquid Electrolyte and Interface Stability at.pdf:pdf},
issn = {0013-4651},
journal = {Journal of The Electrochemical Society},
number = {4},
pages = {H3143--H3147},
title = {{Olivine-LiNiPO {\textless}sub{\textgreater}4{\textless}/sub{\textgreater} Thin Films: Chemical Compatibility with Liquid Electrolyte and Interface Stability at High Potential}},
url = {http://jes.ecsdl.org/lookup/doi/10.1149/2.0211804jes},
volume = {165},
year = {2018}
}
@article{Karthickprabhu2013,
abstract = {LiNiPO4powders were prepared by the polyol method using 1,2 propanediol and ethylene glycol as a polyol medium. XRD studies reveal the formation of LiNiPO4with high crystalline nature even at a low calcination temperature of 650 °C and low calcination time. TGA analysis confirms that the LiNiPO4has been formed at 650 °C and consistent with XRD results. It has also been found that the crystallite size is in the order of nanometer. The spherical shaped particles connected with each other have been observed from SEM analysis. The AC impedance spectroscopy measurements have been carried out in the frequency range of 42 Hz-1 MHz over the temperature ranges of 200-425 °C. The low activation energy has been found for the sample sintered at 650 °C which facilitates the ionic motion. Impedance and dielectric relaxation studies have also been performed for LiNiPO4sintered at 650 °C. {\textcopyright} 2012 Elsevier B.V. All rights reserved.},
author = {Karthickprabhu, S. and Hirankumar, G. and Maheswaran, A. and Sanjeeviraja, C. and {Daries Bella}, R. S.},
doi = {10.1016/j.jallcom.2012.08.141},
file = {:Users/matt/references/Karthickprabhu et al. - 2013 - Structural and conductivity studies on LiNiPO4synthesized by the polyol method.pdf:pdf},
issn = {09258388},
journal = {Journal of Alloys and Compounds},
keywords = {Dielectric property,Electrical conductivity,Impedance spectroscopy,Sintering,Thermo gravimetric analysis,X-ray diffraction},
pages = {65--69},
publisher = {Elsevier B.V.},
title = {{Structural and conductivity studies on LiNiPO4synthesized by the polyol method}},
url = {http://dx.doi.org/10.1016/j.jallcom.2012.08.141},
volume = {548},
year = {2013}
}
@article{Kuganathan2019,
abstract = {Lithium manganite, Li2MnO3, is an attractive cathode material for rechargeable lithium ion batteries due to its large capacity, low cost and low toxicity. We employed well-established atomistic simulation techniques to examine defect processes, favourable dopants on the Mn site and lithium ion diffusion pathways in Li2MnO3. The Li Frenkel, which is necessary for the formation of Li vacancies in vacancy-assisted Li ion diffusion, is calculated to be the most favourable intrinsic defect (1.21 eV/defect). The cation intermixing is calculated to be the second most favourable defect process. High lithium ionic conductivity with a low activation energy of 0.44 eV indicates that a Li ion can be extracted easily in this material. To increase the capacity, trivalent dopants (Al3+, Co3+, Ga3+, Sc3+, In3+, Y3+, Gd3+ and La3+) were considered to create extra Li in Li2MnO3. The present calculations show that Al3+ is an ideal dopant for this strategy and that this is in agreement with the experiential study of Al-doped Li2MnO3. The favourable isovalent dopants are found to be the Si4+ and the Ge4+ on the Mn site.},
author = {Kuganathan, Navaratnarajah and Sgourou, Efstratia N. and Panayiotatos, Yerassimos and Chroneos, Alexander},
doi = {10.3390/en12071329},
file = {:Users/matt/references/Kuganathan et al. - 2019 - SI Defect process, dopant behaviour and Li ion mobility in the Li 2 MnO 3 cathode material.pdf:pdf},
issn = {19961073},
journal = {Energies},
keywords = {Defects,Dopants,Li 2 MnO 3,Li diffusion},
number = {7},
pages = {2018--2019},
title = {{SI: Defect process, dopant behaviour and Li ion mobility in the Li 2 MnO 3 cathode material}},
volume = {12},
year = {2019}
}
@article{Julien2012,
abstract = {Microcrystalline LiNiPO4 powders have been prepared by solid-state reaction using various precursors. Characterization of the structure and morphology of powders was performed using XRD, SEM, HRTEM, Raman, and FTIR. The electronic properties of materials were investigated by SQUID and ESR. The LiNiPO4 material adopts the olivine-like structure (Pnma S.G.). Analysis of the Raman and FTIR spectra figures out, with the aid of a molecular vibration model, the bonding between NiO6 octahedral and (PO4)(3-) tetrahedral groups. The electronic configuration and the local cationic arrangement are confirmed by magnetic susceptibility and electron spin resonance spectroscopy.},
author = {Julien, C. M. and Mauger, A. and Zaghib, K. and Veillette, R. and Groult, H.},
doi = {10.1007/s11581-012-0671-6},
file = {:Users/matt/references/Julien et al. - 2012 - Structural and electronic properties of the LiNiPO4 orthophosphate.pdf:pdf},
isbn = {0947-7047},
issn = {0947-7047},
journal = {Ionics},
keywords = {dynamics,lattice,local structure,magnetic susceptibility,olivine lattice},
number = {7},
pages = {625--633},
title = {{Structural and electronic properties of the LiNiPO4 orthophosphate}},
url = {http://link.springer.com/10.1007/s11581-012-0671-6},
volume = {18},
year = {2012}
}
@article{Schipper2017,
abstract = {Lithium ion batteries have become an integral part of our daily lives. Among a number of different cathode materials nickel-rich LiNixCoyMnzO2 is particularly interesting. The material can deliver high capacities of ∼195 mAh g−1 putting it on the map for electric vehicles. With an increasing nickel content, a number of issues arise in the material limiting its performance. The Li/Ni mixing, highly reactive surface and formation ofmicro cracks are themost pressing ones. An overview of recent literature exploring these phenomena is herein summarized and were applicable solutions will be highlighted},
author = {Schipper, Florian and Erickson, Evan M. and Erk, Christoph and Shin, Ji Yong and Chesneau, Frederick Francois and Aurbach, Doron},
doi = {10.1149/2.0351701jes},
file = {:Users/matt/references/Schipper et al. - 2017 - Review-Recent advances and remaining challenges for lithium ion battery cathodes I. Nickel-rich, LiNixCoyMnzO2.pdf:pdf},
issn = {19457111},
journal = {Journal of the Electrochemical Society},
number = {1},
pages = {A6220--A6228},
title = {{Review-Recent advances and remaining challenges for lithium ion battery cathodes I. Nickel-rich, LiNixCoyMnzO2}},
volume = {164},
year = {2017}
}
@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}
}
@misc{EurObservER.2018,
author = {EurObserv'ER.},
publisher = {Statista},
title = {{Electricity production volume from solar photovoltaic power in the United Kingdom}},
url = {www.statista.com/statistics/495655/electricity-production-from-solar-in-the-uk},
urldate = {2018-08-31},
year = {2018}
}
@article{Venkatraman2004,
abstract = {The rate of chemical lithium extraction from the layered LiNi 1-y-zCoyMnzO2 has been investigated with the oxidizer NO2BF4 in acetonitrile medium. While all the lithium could be extracted in 30 min from the cobalt-rich LiNi 1-yCoyO2 (0.5≤y≤1), it takes a longer time (6-48 h) to extract all the lithium from the nickel-rich LiNi 1-yCoyO2 (0≤y{\textless}0.5) and LiNi 1-yMnyO2 (y=0.25 and 0.5). In the case of LiNi0.5-0.5yMn0.5-0.5yCoyO2 samples, the time required to extract all the lithium decreases with increasing Co content. The slow lithium extraction rate in the nickel-rich LiNi 1-yCoyO2, LiNi1-zMn zO2, and cobalt-poor LiNi0.5-0.5yMn 0.5-0.5yCoyO2 systems is attributed to a considerable cation disorder as indicated by the Rietveld analysis of the X-ray diffraction data. In the LiNi1-yMnyO2 and cobalt-poor LiNi0.5-0.5yMn0.5-0.5yCoyO 2 systems, a larger inter-slab space for lithium in the structure is found to help the lithium extraction. {\textcopyright} 2004 Elsevier B.V. All rights reserved.},
author = {Venkatraman, S. and Choi, J. and Manthiram, A.},
doi = {10.1016/j.elecom.2004.06.004},
file = {:Users/matt/references/Venkatraman, Choi, Manthiram - 2004 - Factors influencing the chemical lithium extraction rate from layered LiNi1-y-zCoyMnzO2 cathodes.pdf:pdf},
issn = {13882481},
journal = {Electrochemistry Communications},
keywords = {Cation disorder,Chemical delithiation,Layered oxide,Lithium-ion battery,Rate capability},
number = {8},
pages = {832--837},
title = {{Factors influencing the chemical lithium extraction rate from layered LiNi1-y-zCoyMnzO2 cathodes}},
volume = {6},
year = {2004}
}
@article{Pan2013,
abstract = {Room-temperature stationary sodium-ion batteries have attracted great attention particularly in large-scale electric energy storage applications for renewable energy and smart grid because of the huge abundant sodium resources and low cost. In this article, a variety of electrode materials including cathodes and anodes as well as electrolytes for room-temperature stationary sodium-ion batteries are briefly reviewed. We compare the difference in storage behavior between Na and Li in their analogous electrodes and summarize the sodium storage mechanisms in the available electrode materials. This review also includes some new results from our group and our thoughts on developing new materials. Some perspectives and directions on designing better materials for practical applications are pointed out based on knowledge from the literature and our experience. Through this extensive literature review, the search for suitable electrode and electrolyte materials for stationary sodium-ion batteries is still challenging. However, after intensive research efforts, we believe that low-cost, long-life and room-temperature sodium-ion batteries would be promising for applications in large-scale energy storage system in the near future.},
author = {Pan, Huilin and Hu, Yong-Sheng and Chen, Liquan},
doi = {10.1039/c3ee40847g},
file = {:Users/matt/references/Pan, Hu, Chen - 2013 - Room-temperature stationary sodium-ion batteries for large-scale electric energy storage.pdf:pdf},
isbn = {1754-5692$\backslash$r1754-5706},
issn = {1754-5692},
journal = {Energy {\&} Environmental Science},
number = {8},
pages = {2338},
title = {{Room-temperature stationary sodium-ion batteries for large-scale electric energy storage}},
url = {http://xlink.rsc.org/?DOI=c3ee40847g},
volume = {6},
year = {2013}
}
@article{Dunn2011,
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.},
archivePrefix = {arXiv},
arxivId = {arXiv:1011.1669v3},
author = {Dunn, Bruce and Kamath, Haresh and Tarascon, Jean Marie},
doi = {10.1126/science.1212741},
eprint = {arXiv:1011.1669v3},
isbn = {0036-8075},
issn = {10959203},
journal = {Science},
number = {6058},
pages = {928--935},
pmid = {22096188},
title = {{Electrical energy storage for the grid: A battery of choices}},
volume = {334},
year = {2011}
}
@article{Larcher2015,
abstract = {Ever-growing energy needs and depleting fossil-fuel resources demand the pursuit of sustainable energy alternatives, including both renewable energy sources and sustainable storage technologies. It is therefore essential to incorporate material abundance, eco-efficient synthetic processes and life-cycle analysis into the design of new electrochemical storage systems. At present, a few existing technologies address these issues, but in each case, fundamental and technological hurdles remain to be overcome. Here we provide an overview of the current state of energy storage from a sustainability perspective. We introduce the notion of sustainability through discussion of the energy and environmental costs of state-of-the-art lithium-ion batteries, considering elemental abundance, toxicity, synthetic methods and scalability. With the same themes in mind, we also highlight current and future electrochemical storage systems beyond lithium-ion batteries. The complexity and importance of recycling battery materials is also discussed.},
author = {Larcher, D. and Tarascon, J. M.},
doi = {10.1038/nchem.2085},
file = {:Users/matt/references/Larcher, Tarascon - 2015 - Towards greener and more sustainable batteries for electrical energy storage.pdf:pdf},
isbn = {1755-4330},
issn = {17554349},
journal = {Nature Chemistry},
number = {1},
pages = {19--29},
pmid = {25515886},
title = {{Towards greener and more sustainable batteries for electrical energy storage}},
volume = {7},
year = {2015}
}
@article{Guan2013,
abstract = {Li-rich layered Li1.2Ni0.2Mn0.6O2 has been surface modified by nickel-manganese composite oxide (Ni0.5Mn1.5O (x) ) to serve as a novel cathode material with novel layered spinel structure for lithium-ion battery. The as-prepared Li1.2Ni0.2Mn0.6O2 before and after surface modification by Ni0.5Mn1.5O (x) as well as simply blended Li1.2Ni0.2Mn0.6O2 with spinel LiNi0.5Mn1.5O4, have been characterized by X-ray diffraction, field emission scanning electron microscopy, transmission electronic microscopy, and differential scanning calorimetry. Electrochemical studies indicate that the Ni0.5Mn1.5O (x) surface modified Li1.2Ni0.2Mn0.6O2 with peculiar layered spinel character dramatically represented increased discharge capacity, improved cycling stability as well as excellent rate capability at high-voltage even up to 5.0 V.},
author = {Guan, Xiantong and Ding, Bing and Liu, Xiaofeng and Zhu, Jiajia and Mi, Changhuan and Zhang, Xiaogang},
doi = {10.1007/s10008-013-2070-y},
file = {:Users/matt/references/Guan et al. - 2013 - Enhancing the electrochemical performance of Li1.2Ni 0.2Mn0.6O2 by surface modification with nickel-manganese compo.pdf:pdf},
issn = {14328488},
journal = {Journal of Solid State Electrochemistry},
keywords = {Layered-spinel structure,Li-rich layered cathode material,Lithium-ion battery,Surface modification,Surface stability},
number = {7},
pages = {2087--2093},
title = {{Enhancing the electrochemical performance of Li1.2Ni 0.2Mn0.6O2 by surface modification with nickel-manganese composite oxide}},
volume = {17},
year = {2013}
}
@article{Whittingham2008,
abstract = {During the past two decades, the demand for the storage of electrical energy has mushroomed both for portable applications and for static applications. As storage and power demands have increased predominantly in the form of batteries, the system has evolved. However, the present electrochemical systems are too costly to penetrate major new markets, still higher performance is required, and environmentally acceptable materials are preferred. These limitations can be over- come only by major advances in new materials whose constituent elements must be available in large quantities in nature; nanomaterials appear to have a key role to play. New cathode materials with higher storage capacity are needed, as well as safer and lower cost anodes and stable elec- trolyte systems. Flywheels and pumped hydropower also have niche roles to play.},
author = {Whittingham},
journal = {Mrs Bull},
number = {April},
pages = {411--419},
title = {{Materials challenges facing electrical energy storage}},
volume = {33},
year = {2008}
}
@article{Dacek2017a,
author = {Dacek, Stephen and Artrith, Nongnuch and Abdellahi, Aziz and Ceder, Gerbrand and Urban, Alexander},
doi = {10.1103/physrevlett.119.176402},
file = {:Users/matt/references/Dacek et al. - 2017 - Electronic-Structure Origin of Cation Disorder in Transition-Metal Oxides.pdf:pdf},
issn = {0031-9007},
journal = {Physical Review Letters},
number = {17},
pages = {1--6},
title = {{Electronic-Structure Origin of Cation Disorder in Transition-Metal Oxides}},
volume = {119},
year = {2017}
}
@article{Urban2014,
abstract = {A unifying theory is presented to explain the lithium exchange capacity of rocksalt-like structures with any degree of cation ordering, and how lithium percolation properties can be used as a guideline for the development of novel high-capacity electrode materials is demonstrated. The lithium percolation properties of the three most common lithium metal oxide phases, the layered $\alpha$-NaFeO2 structure, the spinel-like LT-LiCoO2 structure, and the $\gamma$-LiFeO2 structure, are demonstrated and a strong dependence of the percolation thresholds on the cation ordering and the lithium content is observed. The poor performance of $\gamma$-LiFeO2-type structures is explained by their lack of percolation of good Li migration channels. The spinel-like structure exhibits excellent percolation properties that are robust with respect to off-stoichiometry and some amount of cation disorder. The layered structure is unique, as it possesses two different types of lithium diffusion channels, one of which is, however, strongly dependent on the lattice parameters, and therefore very sensitive to disorder. In general it is found that a critical Li-excess concentration exists at which Li percolation occurs, although the amount of Li excess needed depends on the partial cation ordering. In fully cation-disordered materials, macroscopic lithium diffusion is enabled by ≈10{\%} excess lithium.},
author = {Urban, Alexander and Lee, Jinhyuk and Ceder, Gerbrand},
doi = {10.1002/aenm.201400478},
file = {:Users/matt/references/Urban, Lee, Ceder - 2014 - The configurational space of rocksalt-type oxides for high-capacity lithium battery electrodes.pdf:pdf},
issn = {16146840},
journal = {Advanced Energy Materials},
number = {13},
pages = {1--9},
title = {{The configurational space of rocksalt-type oxides for high-capacity lithium battery electrodes}},
volume = {4},
year = {2014}
}
@book{Shewchuk1994,
abstract = {The Conjugate Gradient Method is the most prominent iterative method for solving sparse systems of linear equations. Unfortunately, many textbook treatments of the topic are written with neither illustrations nor intuition, and their victims can be found to this day babbling senselessly in the corners of dusty libraries. For this reason, a deep, geometric understanding of the method has been reserved for the elite brilliant few who have painstakingly decoded the mumblings of their forebears. Nevertheless, the Conjugate Gradient Method is a composite of simple, elegant ideas that almost anyone can understand. Of course, a reader as intelligent as yourself will learn them almost effortlessly. The idea of quadratic forms is introduced and used to derive the methods of Steepest Descent, Conjugate Directions, and Conjugate Gradients. Eigenvectors are explained and used to examine the convergence of the Jacobi Method, Steepest Descent, and Conjugate Gradients. Other topics include preconditioning and the nonlinear Conjugate Gradient Method. I have taken pains to make this article easy to read. Sixty-six illustrations are provided. Dense prose is avoided. Concepts are explained in several differentways. Most equations are coupled with an intuitive interpretation.},
address = {Pittsburgh},
archivePrefix = {arXiv},
arxivId = {1102.0183},
author = {Shewchuk, Jonathan Richard},
doi = {10.1.1.110.418},
edition = {1st},
eprint = {1102.0183},
file = {:Users/matt/references/Shewchuk - 1994 - An Introduction to the Conjugate Gradient Method Without the Agonizing Pain.pdf:pdf},
isbn = {9781479928934},
issn = {14708728},
keywords = {1,2,5,agonizing pain,conjugate gradient method,convergence analysis,eigen do,eigenvalues,i try,jacobi iterations,preconditioning,thinking with eigenvectors},
pages = {64},
pmid = {17348934},
publisher = {Carnegie-Mellon University. Department of Computer Science},
title = {{An Introduction to the Conjugate Gradient Method Without the Agonizing Pain}},
url = {http://citeseerx.ist.psu.edu/viewdoc/download?doi=10.1.1.110.418{\&}rep=rep1{\&}type=pdf{\%}5Cnhttp://www.cs.cmu.edu/{~}quake-papers/painless-conjugate-gradient.pdf},
year = {1994}
}
@article{Freeman2011,
abstract = {We present a new set of interatomic potentials for modelling the BaTiO(3) perovskite system. The potential model is fitted using multiple parameters to a range of experimental and ab initio data including the cohesive energy and lattice parameters of BaTiO(3), BaO and rutile TiO(2). This procedure provides internal consistency to the potential model for studying the energetics of the defect chemistry of BaTiO(3). This is tested by examining rare-earth cation doping in BaTiO(3) and considering all five possible compensation schemes. Our simulations are in agreement with experiment and predict small rare-earth cations to dope exclusively on the Ti site; medium sized rare-earth cations to dope on both the Ti and Ba sites and large rare-earth cation doping exclusively on the Ba-site. For Ba-site substitution the simulations predict electron compensation to be energetically unfavourable compared to the formation of Ti vacancies.},
author = {Freeman, Colin L. and Dawson, James A. and Chen, Hung Ru and Harding, John H. and Ben, Liu Bin and Sinclair, Derek C.},
doi = {10.1039/c0jm04058d},
file = {:Users/matt/references/Freeman et al. - 2011 - A new potential model for barium titanate and its implications for rare-earth doping.pdf:pdf},
isbn = {0959-9428},
issn = {09599428},
journal = {Journal of Materials Chemistry},
number = {13},
pages = {4861--4868},
title = {{A new potential model for barium titanate and its implications for rare-earth doping}},
volume = {21},
year = {2011}
}
@article{Tabassam2012,
abstract = {Modifications of the local structure and lattice parameters in LiFe1

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repo_name: deserce/transferReport