text:
-xNixPO4(0 {\textless} x {\textless} 0.15,0.9,1.0) olivine-type solid solutions have been studied by X-ray diffraction (XRD) and X-ray absorption spectroscopy (XAS). Samples have been synthesized and characterized in our laboratory, and a preliminary electrochemical characterization shows that Ni doping increases slightly the performances in Li-ion cells at low Ni concentrations x. Results of both XRD and XAS techniques are consistent and indicate ordering of Li in the M1 site, and of Fe and Ni in the M2 site of the olivine structure. Ni doping is found to induce an anisotropic shrinking of the unit cell with both Fe and Ni six-coordinated with oxygens, occupying distorted octahedral sites. The local structure measured by XAS shows that average Fe-O and Ni-O distances do not change appreciably with Ni doping indicating that the reduction of cell size is mainly associated with the presence of shorter Ni-O distances at M2 sites. Possible connections among the presence of a distribution of distorted octahedra of different size in the structure and different electrochemical performances of the material as a function of doping are briefly discussed. {\textcopyright} 2012 Elsevier B.V. All rights reserved.},
author = {Tabassam, Lubna and Giuli, Gabriele and Moretti, Arianna and Nobili, Francesco and Marassi, Roberto and Minicucci, Marco and Gunnella, Roberto and Olivi, Luca and {Di Cicco}, Andrea},
doi = {10.1016/j.jpowsour.2012.04.036},
file = {:Users/matt/references/Tabassam et al. - 2012 - Structural study of LiFePO4-LiNiPO4solid solutions.pdf:pdf},
issn = {03787753},
journal = {Journal of Power Sources},
keywords = {Cyclic voltammetry,EXAFS,Ni doping,Olivine LiFePO4,Rietveld,XANES},
pages = {287--295},
title = {{Structural study of LiFePO4-LiNiPO4solid solutions}},
volume = {213},
year = {2012}
}
@article{Huang2018,
abstract = {Advances in developing affordable batteries are vital for integrating renewable and environmentally friendly energy sources into the power grid. Benefiting from the abundance of sodium resources, sodium-ion batteries (SIBs) have attracted great attention as one of the most promising energy storage and conversion devices for grid-scale energy storage systems. From this perspective, we present a succinct and critical survey of the emerging electrode materials, such as layered transition-metal oxides, polyanionic compounds, Prussian blue analogue cathode materials, and hard carbon anode materials, that have potential value for large-scale applications.},
author = {Huang, Yangyang and Zheng, Yuheng and Li, Xiang and Adams, Felix and Luo, Wei and Huang, Yunhui and Hu, Liangbing},
doi = {10.1021/acsenergylett.8b00609},
file = {:Users/matt/references/Huang et al. - 2018 - Electrode Materials of Sodium-Ion Batteries toward Practical Application.pdf:pdf},
issn = {23808195},
journal = {ACS Energy Letters},
number = {7},
pages = {1604--1612},
publisher = {American Chemical Society},
title = {{Electrode Materials of Sodium-Ion Batteries toward Practical Application}},
volume = {3},
year = {2018}
}
@article{Assat2016,
abstract = {Li-rich layered oxides, e.g. Li[Li0.20Ni0.13Mn0.54Co0.13]O2 (LR-NMC), lead high energy density Li-ion battery cathodes, thanks to the reversible redox of oxygen anions that boost charge storage capacity. Unfortunately, their commercialization has been stalled by practical issues (i.e. voltage hysteresis, poor rate capability, and voltage fade) and hence it is necessary to investigate whether these problems are intrinsically inherent to anionic redox and its structural consequences. To this end, the ‘model' Li-rich layered oxide Li2Ru0.75Sn0.25O3 (LRSO) is here used as a fertile test-bed for scrutinizing the effects of cationic and anionic redox independently since they are neatly isolated at low and high potentials, respectively. Through an arsenal of electrochemical techniques, we demonstrate that voltage hysteresis is triggered by anionic redox and grows progressively with deeper oxidation of oxygen in conjunction with the deterioration of both interfacial charge-transfer kinetics and bulk diffusion coefficient. We equally show that this anionic-driven poor kinetics keeps deteriorating further with cycling and we also find that voltage fades faster if oxygen is kept oxidized for longer. Our findings, which are in fact harsher for LR-NMC, convey caution that anionic redox risks practical problems; hence, when chasing larger capacities with this class of materials, we encourage considering real-world applications.},
author = {Assat, Gaurav and Delacourt, Charles and Corte, Daniel Alves Dalla and Tarascon, Jean-Marie},
doi = {10.1149/2.0531614jes},
file = {:Users/matt/references/Assat et al. - 2016 - Editors' Choice—Practical Assessment of Anionic Redox in Li-Rich Layered Oxide Cathodes A Mixed Blessing for Hig.pdf:pdf},
issn = {0013-4651},
journal = {Journal of The Electrochemical Society},
number = {14},
pages = {A2965--A2976},
title = {{Editors' Choice—Practical Assessment of Anionic Redox in Li-Rich Layered Oxide Cathodes: A Mixed Blessing for High Energy Li-Ion Batteries}},
url = {http://jes.ecsdl.org/lookup/doi/10.1149/2.0531614jes},
volume = {163},
year = {2016}
}
@article{Baikie2005,
abstract = {The defect chemistry and fluorine insertion properties of the new Ba2-xSrxPdO2F2 system have been investigated using atomistic simulation techniques. The interatomic potential model produces good agreement between simulated and observed structures for the "parent" oxides Ba2PdO3 and Sr2PdO3, and the oxide-fluorides Ba2PdO2F2 and BaSrPdO2F2. The perfect lattice simulations confirm the most favourable structure type is the T' (Nd2CuO4) structure for the oxide-fluoride phases comprised of square planar Pd, which accords with recent EXAFS studies. The fluorination reaction in the precursor oxide Ba2PdO3, involving substitution of two fluorine ions for one oxygen ion, is highly favourable. The formation of fluorine interstitials and holes in Ba2PdO2F2 is an unfavourable process in accord with the observed resistance to excess fluorine, and in contrast to the related cuprate superconductor Sr(2)CuO(2)F(2+)delta.},
author = {Baikie, Tom and Islam, M. Saiful and Francesconi, M. Grazia},
doi = {10.1039/b416330c},
file = {:Users/matt/references/Baikie, Islam, Francesconi - 2005 - Defects in the new oxide-fluoride Ba2PdO2F 2 The search for fluoride needles in an oxide haystack.pdf:pdf},
isbn = {0959-9428},
issn = {09599428},
journal = {Journal of Materials Chemistry},
number = {1},
pages = {119--123},
title = {{Defects in the new oxide-fluoride Ba2PdO2F 2: The search for fluoride needles in an oxide haystack}},
volume = {15},
year = {2005}
}
@article{Yu2009,
abstract = {Li2MnO3 is shown to be electrochemically active, with a maximum charge capacity of similar to 350 mAh/g and a discharge capacity of similar to 260 mAh/g at 25 degrees C. A total of 1 mole of Li can be extracted from Li[Li1/3Mn2/3]O-2, and the first cycle efficiency is similar to 66{\%} regardless of state of charge. Larger charge-discharge capacity is obtained from materials with smaller particle size and larger amount of stacking faults. Composition and structural analyses indicate that Li are removed from both the Li and transitional metal layers of the material during charging. Results from X-ray-absorption fine-structure measurements suggest that the valence of Mn remains at 4+ during charging but is reduced during discharging. Charging is accompanied by gas generation: at 25 degrees C, oxygen is the main gas detected, and the total amount accounts for similar to 1/8 mole of O-2 generation from Li[Li1/3Mn2/3]O-2. At an elevated temperature, amount of CO2 increases due to electrolyte decomposition. Li2MnO3 shows poor cycle performance, which is attributed to phase transformation and low charge-discharge efficiency during cycling. Low first-cycle efficiency, gas generation, and poor cycle performance limit the usage of Li2MnO3 in practical batteries.},
author = {Yu, Denis Y.W. and Yanagida, Katsunori and Kato, Yoshio and Nakamura, Hiroshi},
doi = {10.1149/1.3110803},
file = {:Users/matt/references/Yu et al. - 2009 - Electrochemical activities in Li2 MnO3.pdf:pdf},
issn = {00134651},
journal = {Journal of the Electrochemical Society},
number = {6},
pages = {0--7},
title = {{Electrochemical activities in Li2 MnO3}},
volume = {156},
year = {2009}
}
@article{Ling2018,
author = {Ling, Liu},
doi = {10.26480/icnmim.01.2018.21.23},
file = {:Users/matt/references/Ling - 2018 - Hydrothermal Synthesis of Lithium Iron Phosphate Cathodes and Its Electrochemical Performance.pdf:pdf},
keywords = {cathode,hydrothermal synthesis,lithium iron phosphate,olivine,redox couple},
number = {May},
pages = {21--23},
title = {{Hydrothermal Synthesis of Lithium Iron Phosphate Cathodes and Its Electrochemical Performance}},
volume = {3},
year = {2018}
}
@article{Cherkashinin2018,
abstract = {The stability of the novel highly electronically conductive
LiCoPO4-LiCo2P3O10 tailored polyphosphate is studied under
electrochemical delithiation using quasi in situ depth-resolved
synchrotron photoelectron spectroscopy, X-ray absorption spectroscopy
and X-ray diffraction. The cathode material exhibits a rigid band
behavior of the electronic structure and is stable in its fully
delithiated state without amorphization in air.},
author = {Cherkashinin, Gennady and Lebedev, Mikhail V. and Sharath, Sankaramangalam U. and Hajduk, Andreas and Nappini, Silvia and Magnano, Elena},
doi = {10.1039/c7ta11161d},
file = {:Users/matt/references/Cherkashinin et al. - 2018 - Exploring redox activity in a LiCoPO4-LiCo2P3O10tailored positive electrode for 5 v lithium ion batteries R.pdf:pdf},
issn = {20507496},
journal = {Journal of Materials Chemistry A},
number = {12},
pages = {4966--4970},
publisher = {Royal Society of Chemistry},
title = {{Exploring redox activity in a LiCoPO4-LiCo2P3O10tailored positive electrode for 5 v lithium ion batteries: Rigid band behavior of the electronic structure and stability of the delithiated phase}},
volume = {6},
year = {2018}
}
@article{Catlow1995,
author = {Cherry, M and Catlow, C. R A and Islam, M. S.},
file = {:Users/matt/references/Cherry, Catlow, Islam - 1995 - Oxygen Ion Migration in Perovskite-Type Oxides.pdf:pdf},
journal = {Journal of Solid State Chemistry},
title = {{Oxygen Ion Migration in Perovskite-Type Oxides}},
year = {1995}
}
@article{Kuganathan2009,
abstract = {A new family of silicate materials has attracted interest for potential use in rechargeable lithium batteries. The defect chemistry, doping behavior, and lithium diffusion paths in the Li2MnSiO4 cathode material are investigated by advanced modeling techniques. Our simulations show good reproduction of both monoclinic and orthorhombic structures of Li2MnSiO4. The most favorable intrinsic defect type is found to be the cation anti-site defect, in which Li and Mn ions exchange positions The migration energies Suggest differences in intrinsic Li mobility between the monoclinic and orthorhombic polymorphs, which would affect their rate capability as rechargeable electrodes. The results indicate curved Li diffusion paths and confirm the anisotropic nature of Li transport, which is probably general for the Li2MSiO4 (M = Mn, Fe, Co) family of compounds. Subvalent doping by Al on the Si site is energetically favorable and could be a synthesis strategy to increase the Li content.},
author = {Kuganathan, N. and Islam, M. S.},
doi = {10.1021/cm902163k},
file = {:Users/matt/references/Kuganathan, Islam - 2009 - Li2MnSiO4 lithium battery material Atomic-scale study of defects, lithium mobility, and trivalent dopants.pdf:pdf},
isbn = {0897-4756},
issn = {08974756},
journal = {Chemistry of Materials},
number = {21},
pages = {5196--5202},
title = {{Li2MnSiO4 lithium battery material: Atomic-scale study of defects, lithium mobility, and trivalent dopants}},
volume = {21},
year = {2009}
}
@article{Islam2005a,
abstract = {Key issues relating to intrinsic defects, dopant incorporation, and lithium ion migration in the LiFePO4 electrode material have been investigated using well-established atomistic modeling techniques. Our simulation model shows good reproduction of the observed olivine-type structure of LiFePO4. The most favorable intrinsic defect is the Li−Fe “anti-site” pair in which a Li ion (on the M1 site) and an Fe ion (on the M2 site) are interchanged. This type of anti-site defect or “intersite exchange” has been observed in olivine silicates. The lowest Li migration energy is found for the pathway along the [010] channel, with a nonlinear, curved trajectory between adjacent Li sites. Trends in dopant substitution energetics of a range of cations with charges varying from +2 to +5 are also examined. Low favorable energies are found only for divalent dopants on the Fe site (such as Mn), which is in accord with experimental work. Our results suggest that, on energetic grounds, LiFePO4 is not tolerant to aliovalent doping (e.g., Al, Ga, Zr, Ti, Nb, Ta) on either Li (M1) or Fe (M2) sites. Key issues relating to intrinsic defects, dopant incorporation, and lithium ion migration in the LiFePO4 electrode material have been investigated using well-established atomistic modeling techniques. Our simulation model shows good reproduction of the observed olivine-type structure of LiFePO4. The most favorable intrinsic defect is the Li−Fe “anti-site” pair in which a Li ion (on the M1 site) and an Fe ion (on the M2 site) are interchanged. This type of anti-site defect or “intersite exchange” has been observed in olivine silicates. The lowest Li migration energy is found for the pathway along the [010] channel, with a nonlinear, curved trajectory between adjacent Li sites. Trends in dopant substitution energetics of a range of cations with charges varying from +2 to +5 are also examined. Low favorable energies are found only for divalent dopants on the Fe site (such as Mn), which is in accord with experimental work. Our results suggest that, on energetic grounds, LiFePO4 is not tolerant to aliovalent doping (e.g., Al, Ga, Zr, Ti, Nb, Ta) on either Li (M1) or Fe (M2) sites.},
author = {Islam, M. Saiful and Driscoll, Daniel J. and Fisher, Craig A.J. and Slater, Peter R.},
doi = {10.1021/cm050999v},
file = {:Users/matt/references/Islam et al. - 2005 - Atomic-scale investigation of defects, dopants, and lithium transport in the LiFePO4olivine-type battery materi(2).pdf:pdf},
isbn = {S0897-4756(05)00999-3},
issn = {08974756},
journal = {Chemistry of Materials},
number = {20},
pages = {5085--5092},
title = {{Atomic-scale investigation of defects, dopants, and lithium transport in the LiFePO4olivine-type battery material}},
volume = {17},
year = {2005}
}
@article{Lin2017,
abstract = {Reviving the lithium metal anode for high-energy batteries},
author = {Lin, Dingchang and Liu, Yayuan and Cui, Yi},
doi = {10.1038/nnano.2017.16},
file = {:Users/matt/references/Lin, Liu, Cui - 2017 - Reviving the lithium metal anode for high-energy batteries.pdf:pdf},
issn = {17483395},
journal = {Nature Nanotechnology},
number = {3},
pages = {194--206},
publisher = {Nature Publishing Group},
title = {{Reviving the lithium metal anode for high-energy batteries}},
url = {http://dx.doi.org/10.1038/nnano.2017.16},
volume = {12},
year = {2017}
}
@article{Dawson2018,
abstract = {Solid electrolytes are generating considerable interest for all-solid-state Li-ion batteries to address safety and performance issues. Grain boundaries have a significant influence on solid electrolytes and are key hurdles that must be overcome for their successful application. However, grain boundary effects on ionic transport are not fully understood, especially at the atomic scale. The Li-rich anti-perovskite Li3OCl is a promising solid electrolyte, although there is debate concerning the precise Li-ion migration barriers and conductivity. Using Li3OCl as a model polycrystalline electrolyte, we apply large-scale molecular dynamics simulations to analyze the ionic transport at stable grain boundaries. Our results predict high concentrations of grain boundaries and clearly show that Li-ion conductivity is severely hindered through the grain boundaries. The activation energies for Li-ion conduction traversing the grain boundaries are consistently higher than that of the bulk crystal, confirming the high g...},
author = {Dawson, James A. and Canepa, Pieremanuele and Famprikis, Theodosios and Masquelier, Christian and Islam, M. Saiful},
doi = {10.1021/jacs.7b10593},
file = {:Users/matt/references/Dawson et al. - 2018 - Atomic-Scale Influence of Grain Boundaries on Li-Ion Conduction in Solid Electrolytes for All-Solid-State Batteri.pdf:pdf},
issn = {15205126},
journal = {Journal of the American Chemical Society},
number = {1},
pages = {362--368},
title = {{Atomic-Scale Influence of Grain Boundaries on Li-Ion Conduction in Solid Electrolytes for All-Solid-State Batteries}},
volume = {140},
year = {2018}
}
@article{Masquelier2013,
abstract = {A Review on polyanion electrode},
archivePrefix = {arXiv},
arxivId = {cond-mat/0603670},
author = {Masquelier, Christian and Croguennec, Laurence},
doi = {10.1021/cr3001862},
eprint = {0603670},
file = {:Users/matt/references/Masquelier, Croguennec - 2013 - Polyanionic (phosphates, silicates, sulfates) frameworks as electrode materials for rechargeable Li (or.pdf:pdf},
isbn = {0009-2665},
issn = {00092665},
journal = {Chemical Reviews},
number = {8},
pages = {6552--6591},
pmid = {23742145},
primaryClass = {cond-mat},
title = {{Polyanionic (phosphates, silicates, sulfates) frameworks as electrode materials for rechargeable Li (or Na) batteries}},
volume = {113},
year = {2013}
}
@article{Zhou2018,
abstract = {Since their successful commercialization in 1990s, lithium-ion batteries (LIBs) have been widely applied in portable digital products. The energy density and power density of LIBs are inadequate, however, to satisfy the continuous growth in demand. Considering the cost distribution in battery system, it is essential to explore cathode/anode materials with excellent rate capability and long cycle life. Nanometer-sized electrode materials could quickly take up and store numerous Li+ ions, afforded by short diffusion channels and large surface area. Unfortunately, low thermodynamic stability of nanoparticles results in electrochemical agglomeration and raises the risk of side reactions on electrolyte. Thus, micro/nano and hetero/hierarchical structures, characterized by ordered assembly of different sizes, phases, and/or pores, have been developed, which enable us to effectively improve the utilization, reaction kinetics, and structural stability of electrode materials. This review summarizes the recent efforts on electrode materials with hierarchical structures, and discusses the effects of hierarchical structures on electrochemical performance in detail. Multidimensional self-assembled structures can achieve integration of the advantages of materials with different sizes. Core/yolk–shell structures provide synergistic effects between the shell and the core/yolk. Porous structures with macro-, meso-, and micropores can accommodate volume expansion and facilitate electrolyte infiltration.},
author = {Zhou, Limin and Zhang, Kai and Hu, Zhe and Tao, Zhanliang and Mai, Liqiang and Kang, Yong Mook and Chou, Shu Lei and Chen, Jun},
doi = {10.1002/aenm.201701415},
file = {:Users/matt/references/Zhou et al. - 2018 - Recent Developments on and Prospects for Electrode Materials with Hierarchical Structures for Lithium-Ion Batteries.pdf:pdf},
issn = {16146840},
journal = {Advanced Energy Materials},
keywords = {cathode and anode materials,hierarchical structures,high performance,lithium-ion batteries},
number = {6},
pages = {1--23},
title = {{Recent Developments on and Prospects for Electrode Materials with Hierarchical Structures for Lithium-Ion Batteries}},
volume = {8},
year = {2018}
}
@article{Goodenough2010a,
abstract = {The challenges for further development of Li rechargeable batteries for electric vehicles are reviewed. Most important is safety, which requires development of a nonflammable electrolyte with either a larger window between its lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) or a constituent (or additive) that can develop rapidly a solid/electrolyte-interface (SEI) layer to prevent plating of Li on a carbon anode during a fast charge of the battery. A high Li+-ion conductivity ($\sigma$Li {\textgreater} 10?4 S/cm) in the electrolyte and across the electrode/electrolyte interface is needed for a power battery. Important also is an increase in the density of the stored energy, which is the product of the voltage and capacity of reversible Li insertion/extraction into/from the electrodes. It will be difficult to design a better anode than carbon, but carbon requires formation of an SEI layer, which involves an irreversible capacity loss. The design of a cathode composed of environmentally benign, low-cost materials that has its electrochemical potential ?C well-matched to the HOMO of the electrolyte and allows access to two Li atoms per transition-metal cation would increase the energy density, but it is a daunting challenge. Two redox couples can be accessed where the cation redox couples are ?pinned? at the top of the O 2p bands, but to take advantage of this possibility, it must be realized in a framework structure that can accept more than one Li atom per transition-metal cation. Moreover, such a situation represents an intrinsic voltage limit of the cathode, and matching this limit to the HOMO of the electrolyte requires the ability to tune the intrinsic voltage limit. Finally, the chemical compatibility in the battery must allow a long service life.$\backslash$nThe challenges for further development of Li rechargeable batteries for electric vehicles are reviewed. Most important is safety, which requires development of a nonflammable electrolyte with either a larger window between its lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) or a constituent (or additive) that can develop rapidly a solid/electrolyte-interface (SEI) layer to prevent plating of Li on a carbon anode during a fast charge of the battery. A high Li+-ion conductivity ($\sigma$Li {\textgreater} 10?4 S/cm) in the electrolyte and across the electrode/electrolyte interface is needed for a power battery. Important also is an increase in the density of the stored energy, which is the product of the voltage and capacity of reversible Li insertion/extraction into/from the electrodes. It will be difficult to design a better anode than carbon, but carbon requires formation of an SEI layer, which involves an irreversible capacity loss. The design of a cathode composed of environmentally benign, low-cost materials that has its electrochemical potential ?C well-matched to the HOMO of the electrolyte and allows access to two Li atoms per transition-metal cation would increase the energy density, but it is a daunting challenge. Two redox couples can be accessed where the cation redox couples are ?pinned? at the top of the O 2p bands, but to take advantage of this possibility, it must be realized in a framework structure that can accept more than one Li atom per transition-metal cation. Moreover, such a situation represents an intrinsic voltage limit of the cathode, and matching this limit to the HOMO of the electrolyte requires the ability to tune the intrinsic voltage limit. Finally, the chemical compatibility in the battery must allow a long service life.},
author = {Goodenough, John B. and Kim, Youngsik},
doi = {10.1021/cm901452z},
file = {:Users/matt/references/Goodenough, Kim - 2010 - Challenges for Rechargeable Li Batteries(2).pdf:pdf},
isbn = {0897-4756},
issn = {08974756},
journal = {Chemistry of Materials},
number = {3},
pages = {587--603},
pmid = {21938776},
title = {{Challenges for Rechargeable Li Batteries}},
volume = {22},
year = {2010}
}
@article{Assat2017,
abstract = {Reversible anionic redox has rejuvenated the search for high-capacity lithium-ion battery cathodes. Real-world success necessitates the holistic mastering of this electrochemistry's kinetics, thermodynamics, and stability. Here we prove oxygen redox reactivity in the archetypical lithium-and manganese-rich layered cathodes through bulk-sensitive synchrotron based spectroscopies, and elucidate their complete anionic/cationic charge-compensation mechanism. Furthermore, via various electroanalytical methods, we answer how the anionic/cationic interplay governs application-wise important issues-namely sluggish kinetics, large hysteresis, and voltage fade-that afflict these promising cathodes despite widespread industrial and academic efforts. We find that cationic redox is kinetically fast and without hysteresis unlike sluggish anions, which furthermore show different oxidation vs. reduction potentials. Additionally, more time spent with fully oxidized oxygen promotes voltage fade. These fundamental insights about anionic redox are indispensable for improving lithium-rich cathodes. Moreover, our methodology provides guidelines for assessing the merits of existing and future anionic redox-based high-energy cathodes, which are being discovered rapidly.},
author = {Assat, Gaurav and Foix, Dominique and Delacourt, Charles and Iadecola, Antonella and Dedryv{\`{e}}re, R{\'{e}}mi and Tarascon, Jean Marie},
doi = {10.1038/s41467-017-02291-9},
file = {:Users/matt/references/Assat et al. - 2017 - Fundamental interplay between anioniccationic redox governing the kinetics and thermodynamics of lithium-rich cath.pdf:pdf},
isbn = {2041-1723},
issn = {20411723},
journal = {Nature Communications},
number = {1},
pmid = {29263321},
publisher = {Springer US},
title = {{Fundamental interplay between anionic/cationic redox governing the kinetics and thermodynamics of lithium-rich cathodes}},
url = {http://dx.doi.org/10.1038/s41467-017-02291-9},
volume = {8},
year = {2017}
}
@article{Read2010,
abstract = {Previously reported forms of the cation-anion Buckingham potential provide a significantly greater contribution than the repulsive Coulombic component at short-range thus predicting an unphysical attraction between the pair of ions. A detailed reappraisal of the computer modelling of uranium dioxide (UO2) employing atomistic simulation techniques is presented. An improved set of interatomic potentials is derived in order to describe the lattice correctly under conditions subsequent to radiation damage with the creation of Frenkel pair defects. Novel methodology is employed in the derivation of potentials ensuring applicability over the entire region of interest. The cation-anion potential is obtained via a combination of empirical fitting to crystal structural data and parametric fitting to additional physical properties. These potentials are subsequently verified and validated by calculation of additional bulk lattice properties, whose values agree favourably with those measured experimentally. Atomistic computer simulation techniques are then used to investigate the defect properties of UO2. The theoretical techniques are based upon efficient energy minimization procedures and Mott-Littleton methodology for accurate defect modelling and employed to calculate intrinsic defect formation energies and enable predictions of the expected type of intrinsic disorder to be made. {\textcopyright} 2010 Elsevier B.V. All rights reserved.},
author = {Read, Mark S.D. and Jackson, Robert A.},
doi = {10.1016/j.jnucmat.2010.08.044},
file = {:Users/matt/references/Read, Jackson - 2010 - Derivation of enhanced potentials for uranium dioxide and the calculation of lattice and intrinsic defect propert.pdf:pdf},
isbn = {0022-3115},
issn = {00223115},
journal = {Journal of Nuclear Materials},
number = {3},
pages = {293--303},
publisher = {Elsevier B.V.},
title = {{Derivation of enhanced potentials for uranium dioxide and the calculation of lattice and intrinsic defect properties}},
url = {http://dx.doi.org/10.1016/j.jnucmat.2010.08.044},
volume = {406},
year = {2010}
}
@article{Rosina2012,
abstract = {The structural properties of layered Li[Li1/9Ni1/3Mn5/9]O2 positive electrodes nominally coated with aluminum fluoride are studied. Coatings were prepared by using aqueous solutions with various concentrations of aluminum and fluorine and are compared with samples treated under similar conditions but with aqueous HCl solutions. Samples were investigated following heat treatment at 120 °C and 400 °C with powder X-ray diffraction, transmission electron microscopy including energy dispersive X-ray spectroscopy (TEM/EDS), elemental analysis via inductively coupled plasma-optical emission spectroscopy (ICP-EA), and both 6Li and 27Al magic angle spinning NMR spectroscopy. The TEM/EDS and 27Al NMR data provide support for an aluminum-rich amorphous coating that, following drying at 120 °C, comprises six coordinated, partially hydrated aluminum environments. Heat treatment at 400 °C results in a phase that resembles partially fluorinated $\gamma$- or $\gamma$′-Al2O3, at least locally. An Al:F ratio of 2:1 is obtained in stark contrast to the ratio used in the original solution (1:3). No AlF3 is detected by PXRD and instead some evidence for a protonated phase (formed by ion exchanging protons for lithium) is detected along with Li[Li1/9Ni1/3Mn5/9]O2 after drying. This phase disappears on heating to 400 °C, suggesting some reorganization of bulk Li[Li1/9Ni1/3Mn5/9]O2 and possibly some incorporation of Al into the structure. This is in agreement with the 6Li NMR spectra, which indicate that the local environments that are found in the Ni-free end member of the series Li[Li(1/3−2x/3)NixMn(2/3−x/3)]O2 (i.e. Li2MnO3) are enhanced on sintering.},
author = {Rosina, Kenneth J. and Jiang, Meng and Zeng, Dongli and Salager, Elodie and Best, Adam S. and Grey, Clare P.},
doi = {10.1039/c2jm34114j},
file = {:Users/matt/references/Rosina et al. - 2012 - Structure of aluminum fluoride coated LiLi19Ni 13Mn59O2 cathodes for secondary lithium-ion batteries.pdf:pdf},
issn = {09599428},
journal = {Journal of Materials Chemistry},
number = {38},
pages = {20605--20610},
title = {{Structure of aluminum fluoride coated Li[Li1/9Ni 1/3Mn5/9]O2 cathodes for secondary lithium-ion batteries}},
volume = {22},
year = {2012}
}
@book{CRC2018,
abstract = {Researchers around the world depend upon having access to authoritative, up-to-date data. And for 90 years, they have relied on the CRC Handbook of Chemistry and Physics for that data. This year is no exception. New tables, extensive updates, and added sections mean the Handbook has again set a new standard for reliability, utility, and thoroughness. This edition features a completely new table of Physical Constants of Organic Compounds with data on almost 11,000 compounds, new structure diagrams, and a new, more convenient format. Reflecting CRC's dedication to ensuring the Handbook remains current, this edition also incorporates new entries and data from the U.S. Government's just-released "Tenth Report on Carcinogens."},
archivePrefix = {arXiv},
arxivId = {quant-ph/0202038},
doi = {978-1466571143},
edition = {99},
editor = {Rumble, John R},
eprint = {0202038},
isbn = {0849304792},
issn = {0002-7863},
pmid = {21700228},
primaryClass = {quant-ph},
publisher = {Taylor {\&} Francis},
title = {{CRC Handbook of Chemistry and Physics}},
year = {2018}
}
@article{Zhang2011,
abstract = {LiFePO4has been considered a promising battery material in electric vehicles. However, there are still a number of technical challenges to overcome before its wide-spread applications. In this article, the structure and electrochemical performance of LiFePO4are reviewed in light of the major technical requirements for EV batteries. The rate capability, capacity density, cyclic life and lowerature performance of various LiFePO4materials are described. The major factors affecting these properties are discussed, which include particle size, doping, carbon coating, conductive carbon loading and synthesis techniques. Important future research for science and engineering is suggested. {\textcopyright} 2010 Elsevier B.V. All rights reserved.},
author = {Zhang, Wei Jun},
doi = {10.1016/j.jpowsour.2010.11.113},
file = {:Users/matt/references/Zhang - 2011 - Structure and performance of LiFePO4cathode materials A review.pdf:pdf},
issn = {03787753},
journal = {Journal of Power Sources},
keywords = {Battery,Carbon coating,LiFePO4,Performance,Reaction mechanism},
number = {6},
pages = {2962--2970},
publisher = {Elsevier B.V.},
title = {{Structure and performance of LiFePO4cathode materials: A review}},
url = {http://dx.doi.org/10.1016/j.jpowsour.2010.11.113},
volume = {196},
year = {2011}
}
@article{Casimir2014,
abstract = {Nearly all high–energy density cathodes for rechargeable lithium batteries are well-ordered materials in which lithium and other cations occupy distinct sites. Cation-disordered materials are generally disregarded as cathodes because lithium diffusion tends to be limited by their structures. The performance of Li1.211Mo0.467Cr0.3O2 shows that lithium diffusion can be facile in disordered materials. Using ab initio computations, we demonstrate that this unexpected behavior is due to percolation of a certain type of active diffusion channels in disordered Li-excess materials. A unified understanding of high performance in both layered and Li-excess materials may enable the design of disordered-electrode materials with high capacity and high energy density.},
author = {Casimir, H B G and Wang, Z and Fan, S and Yu, Z and Fan, S and Kamal, A and Clarke, J and Devoret, M H and Kodera, T and Sounas, D L and Caloz, C and Kang, M S and Butsch, A and Russell, P S J and Lira, H and Yu, Z and Fan, S and Lipson, M and Sounas, D L and Caloz, C and Lepri, S and Casati, G and Luo, C and Joannopoulos, J D and Fan, S and Shadrivov, I V and Fedotov, V A and Powell, D A and Kivshar, Y S and Zheludev, N I and Yuan, B and Cheng, J C and Guo, X S and Tu, J and Zhang, D and Cheng, J C and Theocharis, G and Daraio, C and Zou, X and Liang, B and Cheng, J and Zhang, S and Shui, X and Kaya, O Adem and Ulug, B and Kim, H Woong and Seung, H Min},
file = {:Users/matt/references/Casimir et al. - 2014 - Unlocking the Potential of Cation-Disordered Oxides for Rechargeable Lithium Batteries.pdf:pdf},
journal = {Science},
number = {January},
pages = {519--523},
title = {{Unlocking the Potential of Cation-Disordered Oxides for Rechargeable Lithium Batteries}},
volume = {343},
year = {2014}
}
@article{DeJong2016,
author = {de Jong, Maarten and Jain, Anubhav and Gamst, Anthony and Ceder, Gerbrand and Notestine, Randy and Persson, Kristin and Chen, Wei and Asta, Mark},
doi = {10.1038/srep34256},
file = {:Users/matt/references/de Jong et al. - 2016 - A Statistical Learning Framework for Materials Science Application to Elastic Moduli of k-nary Inorganic Polycry.pdf:pdf},
journal = {Scientific Reports},
number = {1},
pages = {1--11},
publisher = {Nature Publishing Group},
title = {{A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds}},
url = {http://dx.doi.org/10.1038/srep34256},
volume = {6},
year = {2016}
}
@article{Khan1998,
author = {Khan, M. S. and Islam, M. Saiful and Bates, D. R.},
doi = {10.1021/jp972819d},
file = {:Users/matt/references/Khan, Islam, Bates - 1998 - Dopant Substitution and Ion Migration in the LaGaO 3 -Based Oxygen Ion Conductor.pdf:pdf},
issn = {1520-6106},
journal = {The Journal of Physical Chemistry B},
number = {17},
pages = {3099--3104},
title = {{Dopant Substitution and Ion Migration in the LaGaO 3 -Based Oxygen Ion Conductor}},
url = {http://pubs.acs.org/doi/abs/10.1021/jp972819d},
volume = {102},
year = {1998}
}
@article{Ammundsen1999,
author = {Ammundsen, Brett and Burns, Gary R and Islam, M Saiful and Kanoh, Hirofumi and Rozie, Jacques},
doi = {10.1021/jp984398l},
file = {:Users/matt/references/Ammundsen et al. - 1999 - Lattice Dynamics and Vibrational Spectra of Lithium Manganese Oxides A Computer Simulation and Spectroscopic.pdf:pdf},
number = {1},
pages = {5175--5180},
title = {{Lattice Dynamics and Vibrational Spectra of Lithium Manganese Oxides : A Computer Simulation and Spectroscopic Study}},
year = {1999}
}
@article{Garcia-Moreno2001,
abstract = {Materials built from MO6 octahedra linked to XO4 tetrahedra are good candidates for studying the different factors that determine the electrode potential. Among them, olivine-like LiMPO4 (M = transition metal) phosphates are especially interesting. When pressure is applied to LiMPO4 (M = Ni and Fe), a phase transition is induced. However, instead of the well-known olivine ⇔ spinel transformation, a transition to a new phase is observed ($\beta$‘). The arrangements of the metal ions (including phosphorus) in the two structures are very similar; thus, the main difference between them is due to the oxygen arrangement in a similar matrix. Raman spectroscopy has confirmed the structural model proposed for the high-pressure phase, in particular the modification in the lithium coordination from 6- to 4-fold upon synthesis under pressure. Among the olivines LiMPO4 (M = Mn, Ni, and Fe), the iron-containing one is only active up to 5.1 V. On the other hand, none of the high-pressure materials is electrochemically active; this can be explained by the change in the electrostatic field at the transition metal position.},
author = {Garc{\'{i}}a-Moreno, O. and Alvarez-Vega, M. and Garc{\'{i}}a-Jaca, J. and Gallardo-Amores, J. M. and Sanju{\'{a}}n, M. L. and Amador, U.},
doi = {10.1021/cm000596p},
file = {:Users/matt/references/Garc{\'{i}}a-Moreno et al. - 2001 - Influence of the Structure on the Electrochemical Performance of Lithium Transition Metal Phosphates as C.pdf:pdf},
issn = {0897-4756},
journal = {Chemistry of Materials},
number = {5},
pages = {1570--1576},
title = {{Influence of the Structure on the Electrochemical Performance of Lithium Transition Metal Phosphates as Cathodic Materials in Rechargeable Lithium Batteries: A New High-Pressure Form of LiMPO{\textless}sub{\textgreater}4{\textless}/sub{\textgreater} (M = Fe and Ni)}},
volume = {13},
year = {2001}
}
@article{Diaz-Lopez2018a,
author = {Diaz-Lopez, Maria and Joly, Yves and Colin, Claire V. and Pralong, Valerie and Bordet, Pierre},
doi = {10.1107/s2053273318093865},
file = {:Users/matt/references/Diaz-Lopez et al. - 2018 - Local structure and lithium diffusion pathways in nanostructured Li 4 Mn 2 O 5 rock-salt cathode probed.pdf:pdf},
issn = {2053-2733},
journal = {Acta Crystallographica Section A Foundations and Advances},
number = {a2},
pages = {e91--e91},
title = {{ Local structure and lithium diffusion pathways in nanostructured Li 4 Mn 2 O 5 rock-salt cathode probed }},
volume = {74},
year = {2018}
}
@article{Prakash2013,
author = {Prakash, A. S. and Dupont, L. and Laisa, C. P. and Rousse, G. and Vezin, H. and Walker, W. and Sathiya, M. and Doublet, M-L. and Tarascon, J-M. and {Ben Hassine}, M. and Gonbeau, D. and Foix, D. and Ramesha, K. and Sougrati, M. T.},
doi = {10.1038/nmat3699},
file = {:Users/matt/references/Prakash et al. - 2013 - Reversible anionic redox chemistry in high-capacity layered-oxide electrodes.pdf:pdf},
issn = {1476-1122},
journal = {Nature Materials},
number = {9},
pages = {827--835},
publisher = {Nature Publishing Group},
title = {{Reversible anionic redox chemistry in high-capacity layered-oxide electrodes}},
url = {http://dx.doi.org/10.1038/nmat3699},
volume = {12},
year = {2013}
}
@article{Meng2009,
abstract = {First principles computation methods play an important role in developing and optimizing new energy storage and conversion materials. In this review, we present an overview of the computation approach aimed at designing better electrode materials for lithium ion batteries. Specifically, we show how each relevant property can be related to the structural component in the material and can be computed from first principles. By direct comparison with experimental observations, we hope to illustrate that first principles computation can help to accelerate the design and development of new energy storage materials.},
author = {Meng, Ying Shirley and {Arroyo-De Dompablo}, M. Elena},
doi = {10.1039/b901825e},
file = {:Users/matt/references/Meng, Arroyo-De Dompablo - 2009 - First principles computational materials design for energy storage materials in lithium ion batteries.pdf:pdf},
isbn = {1754-5692{\$}\backslash{\$}r1754-5706},
issn = {17545692},
journal = {Energy and Environmental Science},
number = {6},
pages = {589--609},
title = {{First principles computational materials design for energy storage materials in lithium ion batteries}},
volume = {2},
year = {2009}
}
@article{Dambournet2018,
author = {Dambournet, Damien and Zhang, Leiting and Shao, Minhua and Salager, Elodie and Tarascon, Jean-Marie and Chen, Guohua and Iadecola, Antonella and Borkiewicz, Olaf J. and Batuk, Dmitry and Wiaderek, Kamila M.},
doi = {10.1021/acs.chemmater.8b02182},
file = {:Users/matt/references/Dambournet et al. - 2018 - Origin of the High Capacity Manganese-Based Oxyfluoride Electrodes for Rechargeable Batteries.pdf:pdf},
issn = {0897-4756},
journal = {Chemistry of Materials},
number = {15},
pages = {5362--5372},
publisher = {American Chemical Society},
title = {{Origin of the High Capacity Manganese-Based Oxyfluoride Electrodes for Rechargeable Batteries}},
volume = {30},
year = {2018}
}
@article{Diaz-Lopez2017,
author = {Diaz-Lopez, Maria and Bordet, Pierre and Colin, Claire V. and Freire, Melanie and Pralong, Valerie},
doi = {10.1107/S2053273317092476},
file = {:Users/matt/references/Diaz-Lopez et al. - 2018 - Interplay of cation and anion redox in Li4Mn2O5 cathode material and prediction of improved Li4(Mn,M)2O5 elec.pdf:pdf},
issn = {2053-2733},
journal = {Acta Crystallographica Section A Foundations and Advances},
month = {dec},
number = {a2},
pages = {C326--C326},
title = {{Interplay of cation and anion redox in Li4Mn2O5 cathode material and prediction of improved Li4(Mn,M)2O5 electrodes for Li-ion batteries}},
url = {http://scripts.iucr.org/cgi-bin/paper?S2053273317092476},
volume = {73},
year = {2018}
}
@article{Wang2017,
abstract = {Li-ion batteries are a key technology for addressing the global
challenge of clean renewable energy and environment pollution. Their
contemporary applications, for portable electronic devices, electric
vehicles, and large-scale power grids, stimulate the development of
high-performance battery materials with high energy density, high power,
good safety, and long lifetime. High-throughput calculations provide a
practical strategy to discover new battery materials and optimize
currently known material performances. Most cathode materials screened
by the previous high-throughput calculations cannot meet the requirement
of practical applications because only capacity, voltage and volume
change of bulk were considered. It is important to include more
structure-property relationships, such as point defects, surface and
interface, doping and metal-mixture and nanosize effects, in
high-throughput calculations. In this review, we established
quantitative description of structure-property relationships in Li-ion
battery materials by the intrinsic bulk parameters, which can be applied
in future high-throughput calculations to screen Li-ion battery
materials. Based on these parameterized structure-property
relationships, a possible high-throughput computational screening flow
path is proposed to obtain high-performance battery materials. In this
review, we discuss some quantitative descriptions of structure-property
relationships by the intrinsic bulk parameters, which can be applied in
the future high-throughput computational screening to obtain
high-performance Li-ion battery materials.
[GRAPHICS]},
author = {Wang, Youwei and Zhang, Wenqing and Chen, Lidong and Shi, Siqi and Liu, Jianjun},
doi = {10.1080/14686996.2016.1277503},
file = {:Users/matt/references/Wang et al. - 2017 - Quantitative description on structure–property relationships of Li-ion battery materials for high-throughput comp.pdf:pdf},
isbn = {1468-6996},
issn = {18785514},
journal = {Science and Technology of Advanced Materials},
keywords = {Li-ion battery materials,high throughput screening,quantitative description,structure-property},
number = {1},
pages = {134--146},
publisher = {Taylor {\&} Francis},
title = {{Quantitative description on structure–property relationships of Li-ion battery materials for high-throughput computations}},
url = {http://doi.org/10.1080/14686996.2016.1277503},
volume = {18},
year = {2017}
}
@article{Assat2018,
abstract = {Our increasing dependence on lithium-ion batteries for energy storage calls for continual improvements in the performance of their positive electrodes, which have so far relied solely on cationic redox of transition-metal ions for driving the electrochemical reactions. Great hopes have recently been placed on the emergence of anionic redox—a transformational approach for designing positive electrodes as it leads to a near-doubling of capacity. But questions have been raised about the fundamental origins of anionic redox and whether its full potential can be realized in applications. In this Review, we discuss the underlying science that triggers a reversible and stable anionic redox activity. Furthermore, we highlight its practical limitations and outline possible approaches for improving such materials and designing new ones. We also summarize their chances for market implementation in the face of the competing nickel-based layered cathodes that are prevalent today.},
author = {Assat, Gaurav and Tarascon, Jean Marie},
doi = {10.1038/s41560-018-0097-0},
file = {:Users/matt/references/Assat, Tarascon - 2018 - Fundamental understanding and practical challenges of anionic redox activity in Li-ion batteries.pdf:pdf},
issn = {20587546},
journal = {Nature Energy},
number = {5},
pages = {373--386},
publisher = {Springer US},
title = {{Fundamental understanding and practical challenges of anionic redox activity in Li-ion batteries}},
url = {http://dx.doi.org/10.1038/s41560-018-0097-0},
volume = {3},
year = {2018}
}
@article{Thackeray1997,
abstract = {Manganese oxides have been reviewed in the context of their application as host electrodes for rechargeable lithium batteries. The paper highlights the diversity of structure types found in the manganese oxide family, and how differences in structure affect the electrochemical profiles of Li/LixMnO2 cells. The problems associated with the instability of manganese dioxides to lithium insertion and extraction which limits the performance of the cells, particularly cycle life, are discussed as are the methods that have been used to stabilize various MnO2 structures.},
author = {Thackeray, Michael M.},
doi = {10.1016/S0079-6786(97)81003-5},
file = {:Users/matt/references/Thackeray - 1997 - Manganese oxides for lithium batteries.pdf:pdf},
issn = {00796786},
journal = {Progress in Solid State Chemistry},
number = {1-2},
pages = {1--71},
title = {{Manganese oxides for lithium batteries}},
volume = {25},
year = {1997}
}
@article{Herle2004,
abstract = {The provision of efficient electron and ion transport is a critical issue in an exciting new group of materials based on lithium metal phosphates that are important as cathodes for lithium-ion batteries. Much interest centres on olivine-type LiFePO(4), the most prominent member of this family. Whereas the one-dimensional lithium-ion mobility in this framework is high, the electronically insulating phosphate groups that benefit the voltage also isolate the redox centres within the lattice. The pristine compound is a very poor conductor (sigma approximately 10(-9) S cm(-1)), thus limiting its electrochemical response. One approach to overcome this is to include conductive phases, increasing its capacity to near-theoretical values. There have also been attempts to alter the inherent conductivity of the lattice by doping it with a supervalent ion. Compositions were reported to be black p-type semiconductors with conductivities of approximately 10(-2) S cm(-1) arising from minority Fe(3+) hole carriers. Our results for doped (and undoped) LiMPO(4) (M = Fe, Ni) show that a percolating nano-network of metal-rich phosphides are responsible for the enhanced conductivity. We believe our demonstration of non-carbonaceous-network grain-boundary conduction to be the first in these materials, and that it holds promise for other insulating phosphates.},
author = {Herle, P. Subramanya and Ellis, B. and Coombs, N. and Nazar, L. F.},
doi = {10.1038/nmat1063},
file = {:Users/matt/references/Herle et al. - 2004 - Nano-network electronic conduction in iron and nickel olivine phosphates.pdf:pdf},
isbn = {1476-1122},
issn = {14761122},
journal = {Nature Materials},
number = {3},
pages = {147--152},
pmid = {14991015},
title = {{Nano-network electronic conduction in iron and nickel olivine phosphates}},
volume = {3},
year = {2004}
}
@article{Zaghib2013,
abstract = {LiFePO4has emerged as the winning cathode material for a new generation of Li-ion batteries that are increasingly used for hybrid and electric vehicles, due to its remarkable electrochemical properties. The present review gives the state of the art in the understanding of the properties of this material and the other members of the same family. We discuss the effects of the decrease of the size of the particles down to circa 20 nm; some of them have been misunderstood or are still open questions. All of them are important to determine the trends in the research and development on this family of materials in the future. The cells' properties are also reviewed with both the graphite and more recently the Li4Ti5O12anodes, the last one providing outstanding performance in terms of cycling life and power that make them promising not only for electric vehicles, but also to solve for intermittence locally in smart grids. {\textcopyright} 2013 Elsevier B.V. All rights reserved.},
author = {Zaghib, K. and Guerfi, A. and Hovington, P. and Vijh, A. and Trudeau, M. and Mauger, A. and Goodenough, J. B. and Julien, C. M.},
doi = {10.1016/j.jpowsour.2012.12.095},
file = {:Users/matt/references/Zaghib et al. - 2013 - Review and analysis of nanostructured olivine-based lithium recheargeable batteries Status and trends.pdf:pdf},
isbn = {03787753 (ISSN)},
issn = {03787753},
journal = {Journal of Power Sources},
keywords = {Cathode,Li rechargeable batteries,Li-ion,Nanostructed material,Olivines},
pages = {357--369},
title = {{Review and analysis of nanostructured olivine-based lithium recheargeable batteries: Status and trends}},
volume = {232},
year = {2013}
}
@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{Ates2015,
abstract = {We report the results of a comprehensive study of the relationship between electrochemical performance in Li cells and chemical composition of a series of Li rich layered metal oxides of the general formula xLi2MnO3{\textperiodcentered}(1-x)LiMn0.33Ni0.33Co0.33O2 in which x = 0,1, 0.2, 0,3, 0.5 or 0.7, synthesized using the same method. In order to identify the cathode material having the optimum Li cell performance we first varied the ratio between Li2MnO3 and LiMO2 segments of the composite oxides while maintaining the same metal ratio residing within their LiMO2 portions. The materials with the overall composition 0.5Li2MnO3{\textperiodcentered}0.5LiMO2 containing 0.5 mole of Li2MnO3 per mole of the composite metal oxide were found to be the optimum in terms of electrochemical performance. The electrochemical properties of these materials were further tuned by changing the relative amounts of Mn, Ni and Co in the LiMO2 segment to produce xLi2MnO3{\textperiodcentered}(1-x)LiMn0.50Ni0.35Co0.15O2 with enhanced capacities and rate capabilities. The rate capability of the lithium rich compound in which x = 0.3 was further increased by preparing electrodes with about 2 weight-percent multiwall carbon nanotube in the electrode. Lithium cells prepared with such electrodes were cycled at the 4C rate with little fade in capacity for over one hundred cycles.},
author = {Ates, M. N. and Mukerjee, S. and Abraham, K. M.},
doi = {10.1149/2.0481507jes},
file = {:Users/matt/references/Ates, Mukerjee, Abraham - 2015 - A Search for the Optimum Lithium Rich Layered Metal Oxide Cathode Material for Li-Ion Batteries.pdf:pdf},
issn = {0013-4651},
journal = {Journal of the Electrochemical Society},
number = {7},
pages = {A1236--A1245},
title = {{A Search for the Optimum Lithium Rich Layered Metal Oxide Cathode Material for Li-Ion Batteries}},
url = {http://jes.ecsdl.org/cgi/doi/10.1149/2.0481507jes},
volume = {162},
year = {2015}
}
@article{Zhao2012,
abstract = {Lithium ion batteries have shown great promise in electrical energy storage with enhanced energy density, power capacity, charge?discharge rates, and cycling lifetimes. However common fluid electrolytes consisting of lithium salts dissolved in solvents are toxic, corrosive, or flammable. Solid electrolytes with superionic conductivity can avoid those shortcomings and work with a metallic lithium anode, thereby allowing much higher energy densities. Here we present a novel class of solid electrolytes with three-dimensional conducting pathways based on lithium-rich anti-perovskites (LiRAP) with ionic conductivity of $\sigma$ {\textgreater} 10?3 S/cm at room temperature and activation energy of 0.2?0.3 eV. As temperature approaches the melting point, the ionic conductivity of the anti-perovskites increases to advanced superionic conductivity of $\sigma$ {\textgreater} 10?2 S/cm and beyond. The new crystalline materials can be readily manipulated via chemical, electronic, and structural means to boost ionic transport and serve as high-performance solid electrolytes for superionic Li+ conduction in electrochemistry applications.},
author = {Zhao, Yusheng and Daemen, Luke L.},
doi = {10.1021/ja305709z},
file = {:Users/matt/references/Zhao, Daemen - 2012 - Superionic conductivity in lithium-rich anti-perovskites.pdf:pdf},
issn = {00027863},
journal = {Journal of the American Chemical Society},
number = {36},
pages = {15042--15047},
title = {{Superionic conductivity in lithium-rich anti-perovskites}},
volume = {134},
year = {2012}
}
@article{Gale2003,
abstract = {The General Utility Lattice Program ( gulp ) has been extended to include the ability to simulate polymers and surfaces, as well as adding many other new features, and the current status of the program is fully documented. Both the background theory is described, as well as providing a concise review of some of the previous applications in order to demonstrate the range of its use. Examples are presented of work performed using the new compatibilities of the software, including the calculation of Born effective charges, mechanical properties as a function of applied pressure, calculation of frequency-dependent dielectric data, surface reconstructions of calcite and the performance of a linear-scaling algorithm for bond-order potentials.},
archivePrefix = {arXiv},
arxivId = {arXiv:1011.1669v3},
author = {Gale, Julian D. and Rohl, Andrew L.},
doi = {10.1080/0892702031000104887},
eprint = {arXiv:1011.1669v3},
file = {:Users/matt/references/Gale, Rohl - 2003 - The General Utility Lattice Program (GULP).pdf:pdf},
isbn = {0892-7022},
issn = {08927022},
journal = {Molecular Simulation},
keywords = {Bond-order potentials,Born effective charges,Forcefields,GULP,Lattice dynamics,Linear-scaling algorithm,Surfaces},
number = {5},
pages = {291--341},
pmid = {25018960},
title = {{The General Utility Lattice Program (GULP)}},
volume = {29},
year = {2003}
}
@article{Fisher2008a,
abstract = {Advanced simulation techniques are used to provide atomic-scale insight into the surface structures and crystal morphologies of the lithium battery cathode material LiFePO4. Relaxed surface structures and energies are reported for 19 low index planes. The calculated equilibrium morphology takes on a rounded, isometric appearance, with {\{}010{\}}, {\{}201{\}}, {\{}011{\}}, and {\{}100{\}} faces prominent. Almost all of the low energy surfaces are lithium-deficient relative to the bulk lattice, requiring Li vacancies at the surface. The calculated growth morphology exhibits the {\{}010{\}}, {\{}100{\}} and {\{}101{\}} faces, with an elongated hexagonal prism-like shape; this morphology is more consistent with experimentally observed LiFePO4 particles. The exposure of the (010) surface in our calculated equilibrium and growth morphologies is significant since it is normal to the most facile pathway for lithium ion conduction (along the [010] channel), and hence important for the reversible insertion/de-insertion of lithium ions. SEM images of plate-like crystallites from hydrothermal synthesis are also simulated by our methods, and exhibit large (010) faces.},
author = {Fisher, Craig A.J. and Islam, M. Saiful},
doi = {10.1039/b715935h},
file = {:Users/matt/references/Fisher, Islam - 2008 - Surface structures and crystal morphologies of LiFePO4 Relevance to electrochemical behaviour.pdf:pdf},
isbn = {0959-9428},
issn = {09599428},
journal = {Journal of Materials Chemistry},
number = {11},
pages = {1209--1215},
title = {{Surface structures and crystal morphologies of LiFePO4: Relevance to electrochemical behaviour}},
volume = {18},
year = {2008}
}
@article{Mizushima1981,
abstract = {A new system LixCoO2 (0{\textless}x≤1) has been prepared by electrochemical extraction of lithium from the parent LiCoO2 ordered-rocksalt structure. Measured open-circuit voltages with respect to lithium metal are approximately twice those of LixTiS2 (0≤x≤1), and a theoretical energy density of 1.1 kW h kg-1 is calculated for LixCoO2/Li. Preliminary voltage-composition curves show low over-voltages and good reversibility for current densities up to 1 mA cm-2 over a large range of x. {\textcopyright} 1981.},
author = {Mizushima, K. and Jones, P. C. and Wiseman, P. J. and Goodenough, J. B.},
doi = {10.1016/0167-2738(81)90077-1},
file = {:Users/matt/references/Mizushima et al. - 1981 - LixCoO2 (0x≤1) A new cathode material for batteries of high energy density.pdf:pdf},
issn = {01672738},
journal = {Solid State Ionics},
number = {C},
pages = {171--174},
title = {{LixCoO2 (0{\textless}x≤1): A new cathode material for batteries of high energy density}},
url = {https://www.sciencedirect.com/science/article/pii/0167273881900771},
volume = {3-4},
year = {1981}
}
@article{Kroger1958,
abstract = {Imperfect crystals behave statistically like liquid solutions, the crystal being the solvent and the imperfections the solutes. Application of the law of mass action to atomic and electronic reactions taking place in the crystal and between the crystal and the other phases leads to the notion that the concentrations of the various imperfections are interdependent as a result of reactions having partners in common. The consequences of this interdependence are demonstrated by means of a graphical method. Imperfections having opposite effective charges tend to increase each other's concentrations. Foreign atoms are incorporated in a manner dependent both on the energy levels caused by them and on the type of imperfection prevailing in the crystal in the absence of these foreign atoms. In monatomic solids the mechanism of incorporation can be influenced only through the temperature; in compounds it can also be influenced through the partial pressures of the components of the basis crystal. It is shown that these arguments given are valid irrespective of the type of bonding. {\textcopyright} 1958.},
author = {Kr{\"{o}}ger, F. A. and Vink, H. J.},
doi = {10.1016/0022-3697(58)90069-6},
file = {:Users/matt/references/Kr{\"{o}}ger, Vink - 1958 - Relations between the concentrations of imperfections in solids.pdf:pdf},
isbn = {9780126077032},
issn = {00223697},
journal = {Journal of Physics and Chemistry of Solids},
number = {3},
pages = {208--223},
title = {{Relations between the concentrations of imperfections in solids}},
volume = {5},
year = {1958}
}
@article{Grimaud2016,
abstract = {Nature Materials 15, 121 (2016). doi:10.1038/nmat4551},
author = {Grimaud, A. and Hong, W. T. and Shao-Horn, Y. and Tarascon, J.-M.},
doi = {10.1038/nmat4551},
file = {:Users/matt/references/Grimaud et al. - 2016 - Anionic redox processes for electrochemical devices.pdf:pdf},
issn = {1476-1122},
journal = {Nature Materials},
number = {2},
pages = {121--126},
publisher = {Nature Publishing Group},
title = {{Anionic redox processes for electrochemical devices}},
url = {http://dx.doi.org/10.1038/nmat4551},
volume = {15},
year = {2016}
}
@article{Li2012,
abstract = {Li-rich layered oxide is prepared and coated with an AlF 3 layer by a chemical deposition method. The as-prepared and AlF 3 -coated Li-rich materials are characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), and transmission electron microscopy (TEM). The as-prepared Li-rich oxide has a typical layered structure with the chemical formula of Li(Li 0.17 Ni 0.25 Mn 0.58 )O 2 , and the AlF 3 layer with a thickness of about 5-7 nm is coated on the surface of the Li(Li 0.17 Ni 0.25 Mn 0.58 )O 2 grains. Galvanostatic charge-discharge tests at various rates show that the AlF 3 -coated Li(Li 0.17 Ni 0.25 Mn 0.58 )O 2 has an obviously enhanced electrochemical performance compared with the as-prepared sample. At 0.2 C rate, the AlF 3 -coated sample provides a large capacity of more than 250 mAh g -1 . The coulombic efficiency in the initial cycle is improved to 89.5{\%} from 76.4{\%}. At 5 C rate, the reversible capacity of the AlF 3 -coated sample is stable at above 104 mAh g -1 after 200 cycles, much higher than that of the as-prepared sample. According to the analysis from electrochemical impedance spectra (EIS), the improvements of the electrochemical performance are mainly attributed to the pre-activation of the Li-rich layered oxide induced by the AlF 3 coating and the maintenance of more active sites for the lithium ion intercalation/extraction in the AlF 3 -coated sample. {\textcopyright} 2012 Elsevier Ltd.},
author = {Li, G. R. and Feng, X. and Ding, Y. and Ye, S. H. and Gao, X. P.},
doi = {10.1016/j.electacta.2012.05.142},
file = {:Users/matt/references/Li et al. - 2012 - AlF 3 -coated Li(Li 0.17 Ni 0.25 Mn 0.58 )O 2 as cathode material for Li-ion batteries.pdf:pdf},
issn = {00134686},
journal = {Electrochimica Acta},
keywords = {Cathode,High-rate capability,Li-rich layered oxide,Lithium-ion batteries,Surface coating},
pages = {308--315},
title = {{AlF 3 -coated Li(Li 0.17 Ni 0.25 Mn 0.58 )O 2 as cathode material for Li-ion batteries}},
volume = {78},
year = {2012}
}
@article{Strobel1988,
abstract = {The structure of Li2MnO3 was refined on a single crystal: space group C2 m, a = 493.7(1), b = 853.2(1), c = 503.0(2) pm, $\beta$ = 109.46(3)°, Z =4, R = 0.020, Rw = 0.027 for 619 independent reflections with I {\textgreater} 5$\sigma$. Distortions in the ordered rocksalt superstructure are induced by the cis positions of Mn4- in the O2 coordination octahedra. Powders of Li2MnO3 are slightly disordered with 12 ± 3{\%} Mn on the Li sites. They are antiferromagnetic with TN = 36.5 K; the cell is doubled along c, corresponding to opposite moments on alternating Mn-containing layers along c. A comparison of structural data of rocksalt-related A2BO3 compounds (A = Li, Na; B = tetravalent metal) shows that many previously reported cells could be indexed in smaller monoclinic or hexagonal cells. {\textcopyright} 1988.},
author = {Strobel, Pierre and Lambert-Andron, Bernadette},
doi = {10.1016/0022-4596(88)90305-2},
file = {:Users/matt/references/Strobel, Lambert-Andron - 1988 - Crystallographic and magnetic structure of Li2MnO3.pdf:pdf},
issn = {1095726X},
journal = {Journal of Solid State Chemistry},
number = {1},
pages = {90--98},
title = {{Crystallographic and magnetic structure of Li2MnO3}},
volume = {75},
year = {1988}
}
@article{VijayaBabu2016,
abstract = {Olivine-type LiNiPO4has been considered as a most competitive positive electrode active material for lithium-ion batteries. In the present paper, the LiNiPO4and Co-doped LiNi0.5Co0.5PO4are synthesized by solid-state reaction method under air atmosphere. All the X-ray diffraction peaks of both the compounds are indexed and it is found that the samples are well crystallized in orthorhombic olivine structure belonging to the space group Pnma. The crystallite size is calculated from the Scherrer formula and it is found to be 6.918 and 4.818 nm for pure and doped samples, respectively. The surface morphology and grain sizes of the materials are investigated through scanning electron microscope. Presence of preferred local cation environment is understood from Fourier transform infrared spectroscopy (FTIR) studies. The conductivity and dielectric analysis of the samples are carried out at different temperatures and frequencies using the complex impedance spectroscopy technique. The electrical conductivity of LiNi0.5Co0.5PO4is higher than that of pure LiNiPO4.},
author = {{Vijaya Babu}, K. and {Seeta Devi}, L. and Veeraiah, V. and Anand, K.},
doi = {10.1016/j.jascer.2016.05.001},
file = {:Users/matt/references/Vijaya Babu et al. - 2016 - Structural and dielectric studies of LiNiPO4and LiNi0.5Co0.5PO4cathode materials for lithium-ion batteries.pdf:pdf},
issn = {21870764},
journal = {Journal of Asian Ceramic Societies},
keywords = {Cathode materials,Dielectric modulus,FTIR,XRD},
number = {3},
pages = {269--276},
title = {{Structural and dielectric studies of LiNiPO4and LiNi0.5Co0.5PO4cathode materials for lithium-ion batteries}},
volume = {4},
year = {2016}
}
@article{Levcenco2017,
author = {Levcenco, Sergiu and Kurchin, Rachel C. and Roat, Chris and Buonassisi, Tonio and Ceder, Gerbrand and Brandt, Riley E. and Steinmann, Vera and Kitchaev, Daniil and Unold, Thomas},
doi = {10.1016/j.joule.2017.10.001},
file = {:Users/matt/references/Levcenco et al. - 2017 - Rapid Photovoltaic Device Characterization through Bayesian Parameter Estimation.pdf:pdf},
issn = {25424351},
journal = {Joule},
number = {4},
pages = {843--856},
publisher = {Elsevier Inc.},
title = {{Rapid Photovoltaic Device Characterization through Bayesian Parameter Estimation}},
url = {https://doi.org/10.1016/j.joule.2017.10.001},
volume = {1},
year = {2017}
}
@article{Rousse2003,
abstract = {The magnetic structures of LiFePO4 and of its delithiated form FePO4 (triphylite, olivine group, space group Pnma) have been solved using neutron diffraction on polycrystalline samples. Both compounds show antiferromagnetic behavior below 52 K for LiFePO4 (Fe2+) and below 125 K for FePO4 (Fe3+), characterized by the appearance of extra peaks in the neutron diffraction patterns below the N{\'{e}}el temperature. These magnetic reflections are indexed with a propagation vector k = (0,0,0). The magnetic moments of the four iron atoms present in the unit cell are oriented along [010] for LiFePO4 and mostly along [100] (with a small component along [010]) for FePO4. The magnetic structures and the differences in the N{\'{e}}el temperatures are discussed in terms of super and super-super exchange intractions and of anisotropy of Fe2+. A comparison is made with other olivine compounds with similar cation distribution.$\backslash$nThe magnetic structures of LiFePO4 and of its delithiated form FePO4 (triphylite, olivine group, space group Pnma) have been solved using neutron diffraction on polycrystalline samples. Both compounds show antiferromagnetic behavior below 52 K for LiFePO4 (Fe2+) and below 125 K for FePO4 (Fe3+), characterized by the appearance of extra peaks in the neutron diffraction patterns below the N{\'{e}}el temperature. These magnetic reflections are indexed with a propagation vector k = (0,0,0). The magnetic moments of the four iron atoms present in the unit cell are oriented along [010] for LiFePO4 and mostly along [100] (with a small component along [010]) for FePO4. The magnetic structures and the differences in the N{\'{e}}el temperatures are discussed in terms of super and super-super exchange intractions and of anisotropy of Fe2+. A comparison is made with other olivine compounds with similar cation distribution.},
author = {Rousse, G. and Rodriguez-Carvajal, J. and Patoux, S. and Masquelier, C.},
doi = {10.1021/cm0300462},
file = {:Users/matt/references/Rousse et al. - 2003 - Magnetic Structures of the Triphylite LiFePO4and of Its Delithiated Form FePO4.pdf:pdf},
isbn = {0897-4756},
issn = {08974756},
journal = {Chemistry of Materials},
number = {21},
pages = {4082--4090},
title = {{Magnetic Structures of the Triphylite LiFePO4and of Its Delithiated Form FePO4}},
volume = {15},
year = {2003}
}
@article{Bruce2008,
abstract = {The future of rechargeable lithium batteries depends on new approaches, new materials, new understanding and particularly new solid state ionics. Newer markets demand higher energy density, higher rates or both. In this paper, some of the approaches we are investigating including, moving lithium-ion electrochemistry to higher potentials, nanowire or mesoporous electrodes and an O2 cathode, will be discussed. ?? 2008 Elsevier B.V. All rights reserved.},
author = {Bruce, Peter G.},
doi = {10.1016/j.ssi.2008.01.095},
file = {:Users/matt/references/Bruce - 2008 - Energy storage beyond the horizon Rechargeable lithium batteries.pdf:pdf},
isbn = {0167-2738},
issn = {01672738},
journal = {Solid State Ionics},
keywords = {Lithium-ion batteries,Mesoporous electrodes,Nanowire,O2 cathode},
number = {21-26},
pages = {752--760},
title = {{Energy storage beyond the horizon: Rechargeable lithium batteries}},
volume = {179},
year = {2008}
}
@book{Carter2013,
address = {New York},
author = {Carter, C B and Norton, G},
booktitle = {SpringerLink : B{\"{u}}cher},
doi = {10.1007/978-1-4614-3523-5},
edition = {2nd},
file = {:Users/matt/references/Carter, Norton - 2013 - Ceramic Materials Science and Engineering.pdf:pdf},
isbn = {9781461435235},
issn = {00260657},
pmid = {14626133},
publisher = {Springer},
title = {{Ceramic Materials: Science and Engineering}},
url = {http://books.google.com.au/books?id=WRg{\_}AAAAQBAJ{\%}5Cnfiles/97/Ceramic Materials - Science and Engineering.pdf{\%}5Cnfiles/95/978-1-4614-3522-8.html},
year = {2013}
}
@article{Dambournet2018,
author = {Dambournet, Damien and Zhang, Leiting and Shao, Minhua and Salager, Elodie and Tarascon, Jean-Marie and Chen, Guohua and Iadecola, Antonella and Borkiewicz, Olaf J. and Batuk, Dmitry and Wiaderek, Kamila M.},
doi = {10.1021/acs.chemmater.8b02182},
file = {:Users/matt/references/Dambournet et al. - 2018 - Origin of the High Capacity Manganese-Based Oxyfluoride Electrodes for Rechargeable Batteries.pdf:pdf},
issn = {0897-4756},
journal = {Chemistry of Materials},
number = {15},
pages = {5362--5372},
publisher = {American Chemical Society},
title = {{Origin of the High Capacity Manganese-Based Oxyfluoride Electrodes for Rechargeable Batteries}},
volume = {30},
year = {2018}
}
@article{Wolfenstine2005,
abstract = {The method to determine the Ni3+/Ni2+ redox potential in LiNiPO4 was described. Tetramethylene sulfone was used to overcome the problem of low electrolyte stability because of its high oxidative stability. It was observed that the electrical conductivity of LiNiPO 4 was lower with respect to that of LiCoPO4 and LiMnPO4. The results show that the Ni3+/Ni2+ redox potential in LiNiPO4 is between 5.1 and 5.3 V, which is in agreement with theoretical predictions.},
author = {Wolfenstine, J. and Allen, J.},
doi = {10.1016/j.jpowsour.2004.11.024},
file = {:Users/matt/references/Wolfenstine, Allen - 2005 - Ni3Ni2 redox potential in LiNiPO4.pdf:pdf},
isbn = {0378-7753},
issn = {03787753},
journal = {Journal of Power Sources},
keywords = {Cathode,Li-ion batteries,LiNiPO4,Olivine,Redox potential},
number = {1-2},
pages = {389--390},
title = {{Ni3+/Ni2+ redox potential in LiNiPO4}},
volume = {142},
year = {2005}
}
@article{Li2018,
abstract = {Abstract Over the past 30 years, significant commercial and academic progress has been made on Li-based battery technologies. From the early Li-metal anode iterations to the current commercial Li-ion batteries (LIBs), the story of the Li-based battery is full of breakthroughs and back tracing steps. This review will discuss the main roles of material science in the development of LIBs. As LIB research progresses and the materials of interest change, different emphases on the different subdisciplines of material science are placed. Early works on LIBs focus more on solid state physics whereas near the end of the 20th century, researchers began to focus more on the morphological aspects (surface coating, porosity, size, and shape) of electrode materials. While it is easy to point out which specific cathode and anode materials are currently good candidates for the next-generation of batteries, it is difficult to explain exactly why those are chosen. In this review, for the reader a complete developmental story of LIB should be clearly drawn, along with an explanation of the reasons responsible for the various technological shifts. The review will end with a statement of caution for the current modern battery research along with a brief discussion on beyond lithium-ion battery chemistries.},
author = {Li, Matthew and Lu, Jun and Chen, Zhongwei and Amine, Khalil},
doi = {10.1002/adma.201800561},
file = {:Users/matt/references/Li et al. - 2018 - 30 Years of Lithium-Ion Batteries.pdf:pdf},
issn = {15214095},
journal = {Advanced Materials},
keywords = {Li-ion battery,anode,cathode,electrolyte,lithium metal},
number = {33},
pages = {1--24},
title = {{30 Years of Lithium-Ion Batteries}},
volume = {30},
year = {2018}
}
@article{Armstrong2017,
author = {Armstrong, A. Robert and Naylor, Andrew J. and Billaud, Juliette and Tapia-Ruiz, Nuria and Bruce, Peter G. and Roberts, Matthew R. and Islam, M. Saiful and Eames, Christopher},
doi = {10.1002/aenm.201601043},
file = {:Users/matt/references/Armstrong et al. - 2017 - Evidence of Enhanced Ion Transport in Li-Rich Silicate Intercalation Materials.pdf:pdf},
journal = {Advanced Energy Materials},
number = {11},
pages = {1601043},
title = {{Evidence of Enhanced Ion Transport in Li-Rich Silicate Intercalation Materials}},
volume = {7},
year = {2017}
}
@article{Armand2008,
abstract = {Researchers must find a sustainable way of providing the power our modern lifestyles demand.},
archivePrefix = {arXiv},
arxivId = {1005.0853},
author = {Armand, M. and Tarascon, J. M.},
doi = {10.1038/451652a},
eprint = {1005.0853},
file = {:Users/matt/references/Armand, Tarascon - 2008 - Building better batteries.pdf:pdf},
isbn = {0028-0836},
issn = {00280836},
journal = {Nature},
number = {7179},
pages = {652--657},
pmid = {18256660},
title = {{Building better batteries}},
volume = {451},
year = {2008}
}
@phdthesis{Heath2017,
author = {Heath, Jennifer},
file = {:Users/matt/references/Heath - 2017 - Beyond Lithium Atomic-Scale Insights into Cathode MAterials for Sodium and Magnesium Rechargable Batteries.pdf:pdf},
isbn = {1316113167},
number = {October},
school = {University of Bath},
title = {{Beyond Lithium: Atomic-Scale Insights into Cathode MAterials for Sodium and Magnesium Rechargable Batteries}},
year = {2017}
}
@misc{Llc2017,
author = {UL},
file = {:Users/matt/references/UL - 2017 - Failure Analysis of Samsung Note 7 Ul {\&} the Science of Battery Safety.pdf:pdf},
publisher = {Samsung},
title = {{Failure Analysis of Samsung Note 7 Ul {\&} the Science of Battery Safety}},
url = {https://news.samsung.com/us/Samsung-Electronics-Announces-Cause-of-Galaxy-Note7-Incidents-in-Press-Conference},
year = {2017}
}
@article{Gong2011b,
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(3).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{Levcenco2017,
author = {Levcenco, Sergiu and Kurchin, Rachel C. and Roat, Chris and Buonassisi, Tonio and Ceder, Gerbrand and Brandt, Riley E. and Steinmann, Vera and Kitchaev, Daniil and Unold, Thomas},
doi = {10.1016/j.joule.2017.10.001},
file = {:Users/matt/references/Levcenco et al. - 2017 - Rapid Photovoltaic Device Characterization through Bayesian Parameter Estimation.pdf:pdf},
issn = {25424351},
journal = {Joule},
number = {4},
pages = {843--856},
publisher = {Elsevier Inc.},
title = {{Rapid Photovoltaic Device Characterization through Bayesian Parameter Estimation}},
url = {https://doi.org/10.1016/j.joule.2017.10.001},
volume = {1},
year = {2017}
}
@article{Islam1998,
abstract = {Abstract This paper will review recent atomistic simulations of the oxygen ion transport and defect properties of the LaMO3(M = Mn, Co, Ga) perovskite-structured materials. Both static lattice and molecular dynamics techniques are used which have been applied previously to a rich variety of ceramic oxides. The mechanistic features and energetics of oxygen vacancy migration are examined in relation to ion size factors and lattice relaxation. The oxidation reaction in doped LaMO3 involving the creation of hole species from oxygen vacancies is also considered. Finally, MD simulations are used to yield information on oxygen diffusion coefficients and ion trajectories in the La1−x Sr x MnO3 system.},
author = {Islam, M. Saiful},
doi = {10.1080/08927029808022055},
file = {:Users/matt/references/Islam - 1998 - An Ion Conducted Tour through LaMO 3 Perovskite-based Oxide Materials.pdf:pdf},
isbn = {0892-7022},
issn = {0892-7022},
journal = {Molecular Simulation},
keywords = {LaMO3,Perovskite,oxygen diffusion},
number = {2-3},
pages = {127--141},
title = {{An Ion Conducted Tour through LaMO 3 Perovskite-based Oxide Materials}},
url = {http://www.tandfonline.com.ezp1.bath.ac.uk/doi/abs/10.1080/08927029808022055{\#}.UtqYvLRFDIU},
volume = {21},
year = {1998}
}
@article{Fang2018,
abstract = {Energy storage technologies smooth out fluctuations in the supply of energy from wind and solar power. This method of dis-tributing power generation reduces trans-mission losses, operating costs, and the environmental impact of overhead power lines. Since the price of lithium has tri-pled over the past decade, great concerns immediately arise about whether lithium resources are sufficient to support both sustainable transportation and electric storage markets. Due to the large abun-dance and low cost of sodium resources and similar chemical/electrochemical properties to established lithium-ion batteries (LIBs), room temperature sodium-ion batteries (SIBs) emerge as a potential technology for grid-scale energy storage. [1–4] A large number of materials, such as transition metal oxides, [5–10] phos-phates, [11–14] ferrocyanides, [15–18] metal alloys, [19–21] and hard carbon, [22–24] have been investigated and have shown acceptable electrochemical performance, and some reviews have summarized recent developments in electrodes for SIBs. [25–28] However, due to the higher molar weight of the Na element and more positive standard electrochemical poten-tial of Na/Na + (compared to Li/Li +), SIBs exhibit lower energy densities than LIBs. Thus, SIB technology is quite suitable for stationary batteries in a grid-scale facility, where operation cost and longevity are the most important parameters for the device. In terms of cost and environmental impact, iron-based elec-trode materials seem the most ideal choice for large-scale battery systems. Iron is the fourth most common element in the Earth's crust. Iron is located in the first transition series and exists in a wide range of oxidation states from −2 to +7, although +2 and +3 are the most common. Its 26 electrons are arranged in the configuration [Ar]3d 6 4s 2 , of which the 3d and 4s electrons are relatively close in energy. Thus, it can lose a variable number of electrons, and there is no clear point where further ionization becomes unprofitable. In addition to the intrinsic environmen-tally friendly nature and low cost, another prominent feature of iron-based electrode materials is their diverse structures and compositions, leading to various electrochemical activities within different voltage ranges. Specifically, (i) with respect to cathode materials, layered oxides, polyanionic compounds, and ferrocya-nides have exhibited a suitable insertion potential and superior structural stability, ensuring the long-term cycling life of SIBs; (ii) for the anodes, oxides and sulfides present high capacity and acceptable stability characteristics for sodium storage. Grid-scale energy storage batteries with electrode materials made from low-cost, earth-abundant elements are needed to meet the requirements of sustainable energy systems. Sodium-ion batteries (SIBs) with iron-based elec-trodes offer an attractive combination of low cost, plentiful structural diversity and high stability, making them ideal candidates for grid-scale energy storage systems. Although various iron-based cathode and anode materials have been synthesized and evaluated for sodium storage, further improvements are still required in terms of energy/power density and long cyclic stability for commercialization. In this Review, progress in iron-based electrode materials for SIBs, including oxides, polyanions, ferrocyanides, and sulfides, is briefly summarized. In addition, the reaction mechanisms, electrochemical perfor-mance enhancements, structure–composition–performance relationships, merits and drawbacks of iron-based electrode materials for SIBs are dis-cussed. Such iron-based electrode materials will be competitive and attractive electrodes for next-generation energy storage devices. Energy Storage},
author = {Fang, Yongjin and Chen, Zhongxue and Xiao, Lifen and Ai, Xinping and Cao, Yuliang and Yang, Hanxi},
doi = {10.1002/smll.201703116},
file = {:Users/matt/references/Fang et al. - 2018 - Recent Progress in Iron-Based Electrode Materials for Grid-Scale Sodium-Ion Batteries.pdf:pdf},
isbn = {1614-6832},
issn = {16136829},
journal = {Small},
keywords = {anode materials,cathode materials,energy storage,iron-based electrodes,sodium-ion batteries},
number = {9},
pages = {1--19},
pmid = {18466303},
title = {{Recent Progress in Iron-Based Electrode Materials for Grid-Scale Sodium-Ion Batteries}},
volume = {14},
year = {2018}
}
@article{Ching2007,
author = {Ching, Jianye and Chen, Yi-chu},
file = {:Users/matt/references/Ching, Chen - 2007 - Transitional Markov Chain Monte Carlo Method for Bayesian Model Updating, Model Class Selection, and Model Averagin.pdf:pdf},
number = {7},
pages = {816--832},
title = {{Transitional Markov Chain Monte Carlo Method for Bayesian Model Updating, Model Class Selection, and Model Averaging}},
volume = {133},
year = {2007}
}
@article{Li2017,
abstract = {{\textless}p{\textgreater}The ever-growing demand for advanced rechargeable lithium-ion batteries in portable electronics and electric vehicles has spurred intensive research efforts on high-voltage positive electrode materials over the past decade.{\textless}/p{\textgreater}},
author = {Li, Wangda and Song, Bohang and Manthiram, Arumugam},
doi = {10.1039/c6cs00875e},
file = {:Users/matt/references/Li, Song, Manthiram - 2017 - High-voltage positive electrode materials for lithium-ion batteries.pdf:pdf},
isbn = {1460-4744 (Electronic)
0306-0012 (Linking)},
issn = {14604744},
journal = {Chemical Society Reviews},
number = {10},
pages = {3006--3059},
pmid = {28440379},
publisher = {Royal Society of Chemistry},
title = {{High-voltage positive electrode materials for lithium-ion batteries}},
volume = {46},
year = {2017}
}
@article{Zhou2004,
abstract = {The Li intercalation potential of LiMPO4and LiMSiO4compounds with M = Fe, Mn, Co and Ni is computed with the GGA + U method. It is found that this approach is considerably more accurate than standard LDA or GGA methods. The calculated potentials for LiFePO4, LiMnPO4and LiCoPO4agree to within 0.1 V with experimental results. The LiNiPO4potential is predicted to be above 5 V. The potentials of the silicate materials are all found to be rather high, but LiFeSiO4and LiCoSiO4have negligible volume change upon Li extraction. {\textcopyright} 2004 Elsevier B.V. All rights reserved.},
archivePrefix = {arXiv},
arxivId = {cond-mat/0506111},
author = {Zhou, Fei and Cococcioni, Matteo and Kang, Kisuk and Ceder, Gerbrand},
doi = {10.1016/j.elecom.2004.09.007},
eprint = {0506111},
file = {:Users/matt/references/Zhou et al. - 2004 - The Li intercalation potential of LiMPO4and LiMSiO4olivines with M = Fe, Mn, Co, Ni.pdf:pdf},
isbn = {1388-2481},
issn = {13882481},
journal = {Electrochemistry Communications},
keywords = {Battery cathode,Density functional theory,LDA + U,Olivine,Redox potential},
number = {11},
pages = {1144--1148},
primaryClass = {cond-mat},
title = {{The Li intercalation potential of LiMPO4and LiMSiO4olivines with M = Fe, Mn, Co, Ni}},
volume = {6},
year = {2004}
}
@article{Dogan2015,
abstract = {{\textcopyright} 2014 The Electrochemical Society. High energy densities of lithium-rich transition metal oxides cannot be sufficiently maintained on cycling due to high-voltage firstcycle activation and the subsequent structural changes. These changes can be seen as a continuous decrease of the average voltage with cycling, known as voltage fade. Electrochemical and chemical insertion of protons has been reported suggesting that protons generated in the electrolyte could be involved in electrochemical cyclingwhich could play a similar role in the "Li 2 MnO 3  component" of lithium rich transition metal oxides. Here, electrochemical insertion of structural protons, changes in lithium occupancy at various states of charge, and changes in local structure have been investigated via a combination of local probes including solid state NMR, X-ray absorption spectroscopy and first principle calculations. While significant evidence is found for the deposition of non-structural proton-bearing species on electrodes, which accumulate with extensive cycling, structural proton insertion is not found to be a significant process directly effecting voltage fade. The electrochemical activity of disordered Li 2 MnO 3 , synthesized at low temperature, is also investigated and its Li removal/insertion properties measured quantitatively with NMR. Major reordering of Li sites and subsequent local structural transitions are observed by NMR and are found to be synchronous with voltage fade.},
author = {Dogan, Fulya and Croy, Jason R. and Balasubramanian, Mahalingam and Slater, Michael D. and Iddir, Hakim and Johnson, Christopher S. and Vaughey, John T. and Key, Baris},
doi = {10.1149/2.1041501jes},
file = {:Users/matt/references/Dogan et al. - 2015 - Solid state NMR studies of Li2MnO3 and li-rich cathode materials Proton insertion, local structure, and voltage fa.pdf:pdf},
issn = {19457111},
journal = {Journal of the Electrochemical Society},
number = {1},
pages = {A235--A243},
title = {{Solid state NMR studies of Li2MnO3 and li-rich cathode materials: Proton insertion, local structure, and voltage fade}},
volume = {162},
year = {2015}
}
@article{Chen2015,
abstract = {rock-salt structures, with Li + /TM evenly sharing cation sites and close-packed anion arrays, may be a reasonable alternative for effi cient Li + storage. After Li + extraction, the TM may remain at the cation sublattice sites and uphold well the disordered rock-salt framework. A recent work based on ab initio computations revealed that Li + transport can be facile in a disordered cubic rock-salt oxide (Li 1.211 Mo 0.467 Cr 0.3 O 2) with Li-excess. [ 8 ] It was found that such framework is stable with a maximum of 45{\%} of the cation sites vacant. Herein, we demonstrate that a new dilithium disordered rock-salt Li 2 VO 2 F intercalation material can deliver up to about 1.8 Li + capacity per TM (420 mAh g −1) at ≈2.5 V (1000 Wh kg −1) with only minor lattice volume change (≈3{\%}). Such material with mixed O 2− /F − anion environment has been synthesized by a simple ball-milling method. The two Li + storage with V 3+ /V 5+ redox reactions (Li 2 VO 2 F ↔ 2 Li + + 2e − + VO 2 F) leads to an attractively high theoretical capacity of 462 mAh g −1 . Moreover, Li 2 VO 2 F shows good capacity reten-tion and minor increase in polarization upon fast charging/dis-charging or upon low-temperature operation. The crystal structure of the target phase for the as-milled Li 2 VO 2 F is determined by Rietveld structural refi nement of powder neutron (Figure 1 a) and X-ray (Figure 1 b) diffraction patterns. The refi nement precludes a layered rock-salt structure (R -3 m space group) (Figure S1, Supporting Information). [ 11 ] Instead, the diffraction patterns can be well indexed in a dis-ordered cubic rock-salt phase (space group Fm -3 m , Table S1, Supporting Information). The atomic displacement param-eters were constrained to the same for all atoms in the course of the refi nements. As illustrated in the inset of Figure 1 a, Li and V atoms distribute randomly on the cationic sublattice (4 a Wyckoff sites) with a refi ned occupancy ratio of 0.64:0.36. The accurate occupancy refi nements for O and F on the anionic sublattice (4 b sites) cannot be obtained from the diffraction data because O and F have low contrast in scattering properties for X-rays and neutrons. [ 12 ] On an average, cations are coordinated with four O and two F atoms to form the (Li/V)O 4 F 2 octahe-dral units in the stoichiometric Li 2 VO 2 F. In addition, the refi ne-ment yields a material density of 4.25 g cm −3 as compared with 5 g cm −3 for LiCoO 2 and 3.5 g cm −3 for LiFePO 4 . [ 13 ] High-resolution transmission electron microscopy (HR-TEM) image shows the nanocrystalline character (≈10 nm) of the as-synthesized Li 2 VO 2 F (Figure 1 c). The cubic structure of Li 2 VO 2 F was also confi rmed by the corresponding fast Fourier transform (FFT) image (inset in Figure 1 c). Some nanocrystals (marked with white circle in Figure 1 c) show clear stacking faults, arising probably from the local distortion of (Li/V)O x F y octahedra. Energy-dispersive spectroscopy (EDS, Figure 1 d) Advanced cathode materials with superior energy storage capa-bility are highly demanded for mobile and stationary applica-tions. The inherent structural feature of Li + hosts is critical for the battery performance. High-capacity conversion cathode materials often encounter large voltage hysteresis (low energy effi ciency) accompanied with the structural reconstruction. [ 1 ] The current commercial cathode materials are still dominated by intercalation materials with intrinsic structural integrity for accommodating Li + . [ 2 ] However, the known intercalation materials have limited theoretical capacity ({\textless}300 mAh g −1). [ 3 ] In addition, structural transition/degradation have often been observed for the common intercalation hosts with ordered Li + / transition metal (TM) lattice sites. Antisite disorder (Li + sites/ layers occupied by TM ions) in olivines can block the 1D Li + dif-fusion path. [ 4 ] The activation barrier for Li + diffusion in layered oxides is sensitive to the Li-content, the spacing of the oxygen layers and the interlayer cationic disorder. [ 5 ] Cationic reloca-tion [ 6 ] and irreversible order–disorder transitions [ 7,8 ] often occur in layered oxides upon cycling. The near complete Li + extrac-tion from the ordered sites/layers is concomitant with a large lattice volume change, [ 2 ] phase transition, [ 9 ] and even crystal structure collapse. [ 10 ] It is desirable to develop new intercalation materials with better structural tolerance for Li + uptake/release and meanwhile enhanced lithium storage capability. Disordered},
author = {Chen, Ruiyong and Ren, Shuhua and Knapp, Michael and Wang, Di and Witter, Raiker and Fichtner, Maximilian and Hahn, Horst},
doi = {10.1002/aenm.201401814},
file = {:Users/matt/references/Chen et al. - 2015 - Disordered lithium-rich oxyfluoride as a stable host for enhanced Lisupsup intercalation storage.pdf:pdf},
issn = {16146840},
journal = {Advanced Energy Materials},
keywords = {Li-ion batteries,Li{\textless}inf{\textgreater}2{\textless}/inf{\textgreater}VO{\textless}inf{\textgreater}2{\textless}/inf{\textgreater}F,disordered rock-salt,intercalation cathodes},
number = {9},
pages = {1--7},
title = {{Disordered lithium-rich oxyfluoride as a stable host for enhanced Li{\textless}sup{\textgreater}+{\textless}/sup{\textgreater} intercalation storage}},
volume = {5},
year = {2015}
}
@book{Allnatt2003,
author = {Allnatt, A R and Lidiard, A B},
publisher = {Cambridge University Press},
title = {{Atomic Transport in Solids}},
year = {2003}
}
@article{Ellis2012,
abstract = {Owing to almost unmatched volumetric energy density, Li-ion batteries have dominated the portable electronics industry and solid state electrochemical literature for the past 20 years. Not only will that continue, but they are also now powering plug-in hybrid electric vehicles and electric vehicles. In light of possible concerns over rising lithium costs in the future, Na and Na-ion batteries have re-emerged as candidates for medium and large-scale stationary energy storage, especially as a result of heightened interest in renewable energy sources that provide intermittent power which needs to be load-levelled. The sodium-ion battery field presents many solid state materials design challenges, and rising to that call in the past couple of years, several reports of new sodium-ion technologies and electrode materials have surfaced. These range from high-temperature air electrodes to new layered oxides, polyanion-based materials, carbons and other insertion materials for sodium-ion batteries, many of which hold promise for future sodium-based energy storage applications. In this article, the challenges of current high-temperature sodium technologies including Na-S and Na-NiCl2and new molten sodium technology, Na-O2are summarized. Recent advancements in positive and negative electrode materials suitable for Na-ion and hybrid Na/Li-ion cells are reviewed, along with the prospects for future developments. {\textcopyright} 2012 Elsevier Ltd. All rights reserved.},
author = {Ellis, Brian L. and Nazar, Linda F.},
doi = {10.1016/j.cossms.2012.04.002},
file = {:Users/matt/references/Ellis, Nazar - 2012 - Sodium and sodium-ion energy storage batteries.pdf:pdf},
isbn = {1359-0286},
issn = {13590286},
journal = {Current Opinion in Solid State and Materials Science},
keywords = {Energy materials,Energy storage,Grid storage,Sodium batteries,Sodium ion batteries,Solid state chemistry},
number = {4},
pages = {168--177},
publisher = {Elsevier Ltd},
title = {{Sodium and sodium-ion energy storage batteries}},
url = {http://dx.doi.org/10.1016/j.cossms.2012.04.002},
volume = {16},
year = {2012}
}
@article{Shanno1970,
abstract = {Quasi-Newton methods accelerate the steepest-descent technique for function minimization by using computational history to generate a sequence of approximations to the inverse of the Hessian matrix. This paper presents a class of approximating matrices as a function of a scalar parameter. The problem of optimal conditioning of these matrices under an appropriate norm as a function of the scalar parameter is investigated. A set of computational results verifies the superiority of the new methods arising from conditioning considerations to known methods.},
author = {Shanno, D. F.},
doi = {10.2307/2004840},
file = {:Users/matt/references/Shanno - 1970 - Conditioning of Quasi-Newton Methods for Function Minimization.pdf:pdf},
issn = {00255718},
journal = {Mathematics of Computation},
number = {111},
pages = {647},
title = {{Conditioning of Quasi-Newton Methods for Function Minimization}},
volume = {24},
year = {1970}
}
@article{Assat2017,
abstract = {Reversible anionic redox has rejuvenated the search for high-capacity lithium-ion battery cathodes. Real-world success necessitates the holistic mastering of this electrochemistry's kinetics, thermodynamics, and stability. Here we prove oxygen redox reactivity in the archetypical lithium-and manganese-rich layered cathodes through bulk-sensitive synchrotron based spectroscopies, and elucidate their complete anionic/cationic charge-compensation mechanism. Furthermore, via various electroanalytical methods, we answer how the anionic/cationic interplay governs application-wise important issues-namely sluggish kinetics, large hysteresis, and voltage fade-that afflict these promising cathodes despite widespread industrial and academic efforts. We find that cationic redox is kinetically fast and without hysteresis unlike sluggish anions, which furthermore show different oxidation vs. reduction potentials. Additionally, more time spent with fully oxidized oxygen promotes voltage fade. These fundamental insights about anionic redox are indispensable for improving lithium-rich cathodes. Moreover, our methodology provides guidelines for assessing the merits of existing and future anionic redox-based high-energy cathodes, which are being discovered rapidly.},
author = {Assat, Gaurav and Foix, Dominique and Delacourt, Charles and Iadecola, Antonella and Dedryv{\`{e}}re, R{\'{e}}mi and Tarascon, Jean Marie},
doi = {10.1038/s41467-017-02291-9},
file = {:Users/matt/references/Assat et al. - 2017 - Fundamental interplay between anioniccationic redox governing the kinetics and thermodynamics of lithium-rich cath.pdf:pdf},
isbn = {2041-1723},
issn = {20411723},
journal = {Nature Communications},
number = {1},
pmid = {29263321},
publisher = {Springer US},
title = {{Fundamental interplay between anionic/cationic redox governing the kinetics and thermodynamics of lithium-rich cathodes}},
url = {http://dx.doi.org/10.1038/s41467-017-02291-9},
volume = {8},
year = {2017}
}
@article{Cherkashinin2017,
author = {Cherkashinin, Gennady and Sharath, Sankaramangalam Ulhas and Jaegermann, Wolfram},
doi = {10.1002/aenm.201602321},
file = {:Users/matt/references/Cherkashinin, Sharath, Jaegermann - 2017 - Toward Enhanced Electronic and Ionic Conductivity in Olivine LiCoPO sub4sub Thin Film Electro.pdf:pdf},
issn = {16146832},
journal = {Advanced Energy Materials},
number = {13},
pages = {1602321},
title = {{Toward Enhanced Electronic and Ionic Conductivity in Olivine LiCoPO {\textless}sub{\textgreater}4{\textless}/sub{\textgreater} Thin Film Electrode Material for 5 V Lithium Batteries: Effect of LiCo {\textless}sub{\textgreater}2{\textless}/sub{\textgreater} P {\textless}sub{\textgreater}3{\textless}/sub{\textgreater} O {\textless}sub{\textgreater}10{\textless}/sub{\textgreater} Impurity Phase}},
url = {http://doi.wiley.com/10.1002/aenm.201602321},
volume = {7},
year = {2017}
}
@article{Fergus2012,
abstract = {Sodium ion conducting electrolytes are important for a variety of applications from batteries for energy storage to chemical sensors for emission monitoring or process control. These applications span a range of temperatures, sizes and design constraints, so a variety of different electrolytes are needed. In this paper, the properties of ceramic and polymer electrolytes will be reviewed. The focus will be on discussion of the ionic conductivities and providing a comparison of the results reported in the literature for different electrolyte materials. {\textcopyright} 2012 Elsevier B.V. All rights reserved.},
author = {Fergus, Jeffrey W.},
doi = {10.1016/j.ssi.2012.09.019},
file = {:Users/matt/references/Fergus - 2012 - Ion transport in sodium ion conducting solid electrolytes.pdf:pdf},
isbn = {0167-2738},
issn = {01672738},
journal = {Solid State Ionics},
keywords = {Electrochemical sensors,Ionic conductivity,Sodium batteries,Solid electrolyte},
pages = {102--112},
publisher = {Elsevier B.V.},
title = {{Ion transport in sodium ion conducting solid electrolytes}},
url = {http://dx.doi.org/10.1016/j.ssi.2012.09.019},
volume = {227},
year = {2012}
}
@article{Placke2017,
abstract = {Since their market introduction in 1991, lithium ion batteries (LIBs) have developed evolutionary in terms of their specific energies (Wh/kg) and energy densities (Wh/L). Currently, they do not only dominate the small format battery market for portable electronic devices, but have also been successfully implemented as the technology of choice for electromobility as well as for stationary energy storage. Besides LIBs, a variety of different technologically promising battery concepts exists that, depending on the respective tech-nology, might also be suitable for various application pur-poses. These systems of the Bnext generation,{\^{}} the so-called post-lithium ion batteries (PLIBs), such as metal/sulfur, metal/ air or metal/oxygen, or Bpost-lithium technologies{\^{}} (systems without Li), which are based on alternative single (Na + , K +) or multivalent ions (Mg 2+ , Ca 2+), are currently being studied intensively. From today's point of view, it seems quite clear that there will not only be a single technology for all applica-tions (technology monopoly), but different battery systems, which can be especially suitable or combined for a particular application (technology diversity). In this review, we place the lithium ion technology in a historical context and give insights into the battery technology diversity that evolved during the past decades and which will, in turn, influence future research and development.},
author = {Placke, Tobias and Kloepsch, Richard and D{\"{u}}hnen, Simon and Winter, Martin},
doi = {10.1007/s10008-017-3610-7},
file = {:Users/matt/references/Placke et al. - 2017 - Lithium ion, lithium metal, and alternative rechargeable battery technologies the odyssey for high energy density.pdf:pdf},
isbn = {1000801736107},
issn = {14328488},
journal = {Journal of Solid State Electrochemistry},
keywords = {Energy density,History of batteries,Lithium ion batteries,Lithium metal batteries,Post-lithium ion batteries},
number = {7},
pages = {1939--1964},
publisher = {Journal of Solid State Electrochemistry},
title = {{Lithium ion, lithium metal, and alternative rechargeable battery technologies: the odyssey for high energy density}},
volume = {21},
year = {2017}
}
@article{Kuganathan2019a,
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 - Defect process, dopant behaviour and Li ion mobility in the Li2MnO3 cathode material.pdf:pdf},
issn = {19961073},
journal = {Energies},
keywords = {Defects,Dopants,Li diffusion,Li2MnO3},
number = {7},
title = {{Defect process, dopant behaviour and Li ion mobility in the Li2MnO3 cathode material}},
volume = {12},
year = {2019}
}
@article{Zheng2008,
abstract = {TiO2-coated Li[Li0.2Mn0.54Ni0.13Co0.13]O2 materials have been synthesized and investigated as cathode materials for lithium-ion batteries at both 25 °C and elevated temperature (55 °C). The structure and morphology of the coated samples were characterized and compared. The XRD results indicate that lattice parameters of the materials did not change distinctly after surface coating. The SEM images demonstrate that the surface of Li[Li0.2Mn0.54Ni0.13Co0.13]O2 samples were covered with nano-sized TiO2 particles. Differential scanning calorimetry (DSC) analysis results show that thermal stability of the materials was improved. It is also shown that the irreversible capacity loss of the materials was obviously reduced and their capacity retention behaviour was improved after surface modification. {\textcopyright} 2008 Elsevier B.V. All rights reserved.},
author = {Zheng, J. M. and Li, J. and Zhang, Z. R. and Guo, X. J. and Yang, Y.},
doi = {10.1016/j.ssi.2008.01.091},
file = {:Users/matt/references/Zheng et al. - 2008 - The effects of TiO2 coating on the electrochemical performance of LiLi0.2Mn0.54Ni0.13Co0.13O2 cathode material for.pdf:pdf},
issn = {01672738},
journal = {Solid State Ionics},
keywords = {Electrochemical performance,Lithium-ion battery,Lithium-rich cathode materials,Surface modifications,TiO2-coating layer},
number = {27-32},
pages = {1794--1799},
title = {{The effects of TiO2 coating on the electrochemical performance of Li[Li0.2Mn0.54Ni0.13Co0.13]O2 cathode material for lithium-ion battery}},
volume = {179},
year = {2008}
}
@article{Hart2012,
author = {Hart, Gus L W and Nelson, Lance J and Forcade, Rodney W},
file = {:Users/matt/references/Hart, Nelson, Forcade - 2012 - Author ' s personal copy Generating derivative structures at a fixed concentration Author ' s personal co.pdf:pdf},
pages = {101--107},
title = {{Author ' s personal copy Generating derivative structures at a fixed concentration Author ' s personal copy}},
volume = {59},
year = {2012}
}
@article{Foix2016,
abstract = {Electrode materials based on Li-rich layered oxides are of growing interest for high-energy Li-ion battery applications because of their staggering capacities associated with the emergence of a novel, reversible anionic process. However, the fundamental science at work behind this new process needs to be well understood for further optimization. Here we report on the redox mechanisms in high-capacity Li-rich materials Li 2 Ru 1−x M x O 3 and Li 2 Ir 1−x M x O 3 , by combining X-ray photoemission spectroscopy (XPS) core peaks and valence intensity analyses. We fully confirm that these materials electrochemically react with Li via cumulative reversible cationic/anionic redox processes, but more importantly we reveal that, depending on the nature of the metal (Ru or Ir), there is a delicate balance between metal and oxygen contributions. For instance, we show a greater implication of oxide ions for Ir-based electrodes, consistent with the higher covalent character of Ir−O bonds compared to Ru−O bonds. We equally provide evidence that the oxygen redox process is responsible for the high capacity displayed by the Li-rich NMC Li 1.2 Ni 0.13 Co 0.13 Mn 0.54 O 2 electrodes that are serious contenders for the next generation of Li-ion batteries. These combined results highlight the benefit of collecting both XPS core and valence spectra for a better understanding of anionic redox mechanisms in Li-rich layered oxides. ■ INTRODUCTION Layered lithium transition metal oxides LiMO 2 (where M is composed of transition metals) with low molecular weight, high capacity, and reversibility are one of the best suitable electrode materials for Li-ion batteries. The first commercial Li-ion battery was assembled using LiCoO 2 (∼140 mAh/g) as positive electrode material and graphite as negative. Since then, major advances in enhancing the capacity of layered transition metal oxides have been achieved via chemical substitution. First, the partial replacement of Co 3+ with Ni 2+ and Mn 4+ has led to the Li(Ni 1/3 Mn 1/3 Co 1/3)O 2 layered oxides, coined as NMC, which display capacities as high as 200 mAh/g. More recently, further explorations of cationic substitutions in the layered oxide systems have led to materials made of Ni, Co, and Mn with some Li in the transition metal layers, in addition to the Li present in the van der Waals gap, termed as " Li-rich NMC " and showing capacities exceeding 250 mAh/g or greater. 1,2 Such Li-rich NMC electrodes are regarded as serious contenders for next-generation Li-ion batteries. The redox chemistry asso-ciated with the lithium insertion/deinsertion process of these Li-rich phases has been analyzed by our group recently using complementary techniques like X-ray photoemission spectros-copy (XPS) and electron paramagnetic resonance (EPR) on a model compound Li 2 Ru (1−x) Sn x O 3 . 3 The results in association with structural analysis and supported by density functional theory (DFT) calculations have revealed the existence of cumulative cationic and anionic reversible redox processes (Ru 4+ /Ru 5+ and O},
author = {Foix, Dominique and Sathiya, Mariyappan and McCalla, Eric and Tarascon, Jean Marie and Gonbeau, Danielle},
doi = {10.1021/acs.jpcc.5b10475},
file = {:Users/matt/references/Foix et al. - 2016 - X-ray Photoemission Spectroscopy Study of Cationic and Anionic Redox Processes in High-Capacity Li-Ion Battery Laye.pdf:pdf},
isbn = {1932-7447$\backslash$r1932-7455},
issn = {19327455},
journal = {Journal of Physical Chemistry C},
number = {2},
pages = {862--874},
title = {{X-ray Photoemission Spectroscopy Study of Cationic and Anionic Redox Processes in High-Capacity Li-Ion Battery Layered-Oxide Electrodes}},
volume = {120},
year = {2016}
}
@article{Manthiram2017a,
abstract = {This Review details recent advances in battery chemistries and systems enabled by solid electrolytes, including all-solid-state lithium-ion, lithium–air, lithium–sulfur and lithium–bromine batteries, as well as an aqueous battery concept with a mediator-ion solid electrolyte.},
author = {Manthiram, Arumugam and Yu, Xingwen and Wang, Shaofei},
doi = {10.1038/natrevmats.2016.103},
file = {:Users/matt/references/Manthiram, Yu, Wang - 2017 - Lithium battery chemistries enabled by solid-state electrolytes.pdf:pdf},
issn = {20588437},
journal = {Nature Reviews Materials},
number = {4},
pages = {1--16},
publisher = {Macmillan Publishers Limited},
title = {{Lithium battery chemistries enabled by solid-state electrolytes}},
url = {http://dx.doi.org/10.1038/natrevmats.2016.103},
volume = {2},
year = {2017}
}
@article{House2018,
abstract = {A new high performance cathode material for Li-ion batteries with a disordered rocksalt structure powered by manganese and oxygen redox.},
author = {House, Robert A. and Jin, Liyu and Maitra, Urmimala and Tsuruta, Kazuki and Somerville, James W. and F{\"{o}}rstermann, Dominic P. and Massel, Felix and Duda, Laurent and Roberts, Matthew R. and Bruce, Peter G.},
doi = {10.1039/c7ee03195e},
file = {:Users/matt/references/House et al. - 2018 - Lithium manganese oxyfluoride as a new cathode material exhibiting oxygen redox(2).pdf:pdf},
issn = {17545706},
journal = {Energy and Environmental Science},
number = {4},
pages = {926--932},
publisher = {Royal Society of Chemistry},
title = {{Lithium manganese oxyfluoride as a new cathode material exhibiting oxygen redox}},
volume = {11},
year = {2018}
}
@article{Cano2018a,
abstract = {Today's electric vehicles are almost exclusively powered by lithium-ion batteries, but there is a long way to go before electric vehicles become dominant in the global automotive market. In addition to policy support, widespread deployment of electric vehicles requires high-performance and low-cost energy storage technologies, including not only batteries but also alternative electrochemical devices. Here, we provide a comprehensive evaluation of various batteries and hydrogen fuel cells that have the greatest potential to succeed in commercial applications. Three sectors that are not well served by current lithium-ion-powered electric vehicles, namely the long-range, low-cost and high-utilization transportation markets, are discussed. The technological properties that must be improved to fully enable these electric vehicle markets include specific energy, cost, safety and power grid compatibility. Six energy storage and conversion technologies that possess varying combinations of these improved characteristics are compared and separately evaluated for each market. The remainder of the Review briefly discusses the technological status of these clean energy technologies, emphasizing barriers that must be overcome.},
author = {Cano, Zachary P. and Banham, Dustin and Ye, Siyu and Hintennach, Andreas and Lu, Jun and Fowler, Michael and Chen, Zhongwei},
doi = {10.1038/s41560-018-0108-1},
file = {:Users/matt/references/Cano et al. - 2018 - Batteries and fuel cells for emerging electric vehicle markets.pdf:pdf},
isbn = {2058-7546},
issn = {2058-7546},
journal = {Nature Energy},
number

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