text:
addition, we summarize the selection criteria for elements or compounds and the effect of the local atomic environment on the discharge potential, including the effects of site energy, defects, crystallinity, and microstructure, using LiMn2O4, V2O5, Mo6S8, LiFePO4, and LiCoO2as model samples for discussion.},
author = {Liu, Chaofeng and Neale, Zachary G. and Cao, Guozhong},
doi = {10.1016/j.mattod.2015.10.009},
file = {:Users/matt/references/Liu, Neale, Cao - 2016 - Understanding electrochemical potentials of cathode materials in rechargeable batteries.pdf:pdf},
isbn = {1369-7021},
issn = {18734103},
journal = {Materials Today},
number = {2},
pages = {109--123},
pmid = {12375876},
publisher = {Elsevier Ltd.},
title = {{Understanding electrochemical potentials of cathode materials in rechargeable batteries}},
url = {http://dx.doi.org/10.1016/j.mattod.2015.10.009},
volume = {19},
year = {2016}
}
@article{Yahia2019,
abstract = {Anionic redox in Li-rich and Na-rich transition metal oxides (A-rich-TMOs) has emerged as a new paradigm to increase the energy density of rechargeable batteries. Ever since, numerous electrodes delivering extra anionic capacity beyond the theoretical cationic capacity have been reported. Unfortunately, most often the anionic capacity achieved in charge is partly irreversible in discharge. A unified picture of anionic redox in A-rich-TMOs is designed here to identify the electronic origin of this irreversibility and to propose new directions to improve the cycling performance of the electrodes. The electron localization function is introduced as a holistic tool to unambiguously locate the oxygen lone pairs in the structure and follow their participation in the redox activity of A-rich-TMOs. The charge-transfer gap of transition metal oxides is proposed as the pertinent observable to quantify the amount of extra capacity achievable in charge and its reversibility in discharge, irrespective of the material chemical composition. From this generalized approach, we conclude that the reversibility of the anionic capacity is limited to a critical number of O holes per oxygen, hO ≤ 1/3.},
author = {Yahia, Mouna Ben and Vergnet, Jean and Sauban{\`{e}}re, Matthieu and Doublet, Marie-Liesse},
doi = {10.1038/s41563-019-0318-3},
file = {:Users/matt/references/Yahia et al. - 2019 - Unified picture of anionic redox in LiNa-ion batteries.pdf:pdf},
issn = {1476-4660},
journal = {Nature Materials 2019},
keywords = {Batteries,Electronic structure},
pages = {1},
title = {{Unified picture of anionic redox in Li/Na-ion batteries}},
url = {https://www.nature.com/articles/s41563-019-0318-3},
year = {2019}
}
@article{Jaffe2011,
abstract = {A number of chemical elements that were once laboratory curiosities now figure prominently in new technologies like wind turbines, solar energy collectors, and electric cars. If widely deployed, such inventions have the capacity to transform the way we produce, transmit, store, or conserve energy. To meet our energy needs and reduce our dependence on fossil fuels, novel energy systems must be scaled from laboratory, to demonstration, to widespread deployment. Energy-related systems are typically materials intensive. As new technologies are widely deployed, significant quantities of the elements required to manufacture them will be needed. However, many of these unfamiliar elements are not presently mined, refined, or traded in large quantities, and, as a result, their availability might be constrained by many complex factors. A shortage of these “energy-critical elements” (ECEs) could significantly inhibit the adoption of otherwise game-changing energy technologies. This, in turn, would limit the competitiveness of U.S. industries and the domestic scientific enterprise and, eventually, diminish the quality of life in the United States. ECEs include rare earths, which received much media attention in recent months, but potentially include more than a dozen other chemical elements. The ECEs share common issues and should be considered together in developing policies to promote smooth and rapid deployment of desirable technologies. Several factors can contribute to limiting the domestic availability of an ECE. The element might simply not be abundant in Earth's crust or might not be concentrated by geological processes. An element might only occur in a few economic deposits worldwide, or production might be dominated by and, therefore, subject to manipulation by one or more countries. The United States already relies on other countries for more than 90{\%} of most of the ECEs we identify. Many ECEs have, up to this point, been produced in relatively small quantities as by-products of primary metals refining. Joint production complicates attempts to ramp up output by a large factor. Because they are relatively scarce, extraction of ECEs often involves processing large amounts of material, sometimes in ways that do unacceptable environmental damage. Finally, the time required for production and utilization to adapt to fluctuations in price and availability of ECEs is long, making planning and investment difficult. This report surveys these potential constraints on the availability of ECEs and then identifies five specific areas of potential action by the United States to insure their availability: 1) federal agency coordination; 2) information collection, analysis, and dissemination; 3) research, development, and workforce enhancement; 4) efficient use of materials; and, 5) market interventions. Throughout this report, narratives on particular ECEs are provided to clarify these five action areas.},
author = {Jaffe, Robert; and Price, Jonathon;},
file = {:Users/matt/references/Jaffe, Price - 2011 - Energy Critical Elements.pdf:pdf},
journal = {Materials Research Society},
number = {103},
pages = {1--28},
title = {{Energy Critical Elements}},
url = {papers2://publication/uuid/3E78F2D9-416C-4DEA-8154-3342CBD1D698},
volume = {103},
year = {2011}
}
@article{Urban2016a,
abstract = {Over the last two decades, computational methods have made tremendous advances, and today many key properties of lithium-ion batteries can be accurately predicted by first principles calculations. For this reason, computations have become a cornerstone of battery-related research by providing insight into fundamental processes that are not otherwise accessible, such as ionic diffusion mechanisms and electronic structure effects, as well as a quantitative comparison with experimental results. The aim of this review is to provide an overview of state-of-the-art ab initio approaches for the modelling of battery materials. We consider techniques for the computation of equilibrium cell voltages, 0-Kelvin and finite-temperature voltage profiles, ionic mobility and thermal and electrolyte stability. The strengths and weaknesses of different electronic structure methods, such as DFT+U and hybrid functionals, are discussed in the context of voltage and phase diagram predictions, and we review the merits of lattice models for the evaluation of finite-temperature thermodynamics and kinetics. With such a complete set of methods at hand, first principles calculations of ordered, crystalline solids, i.e., of most electrode materials and solid electrolytes, have become reliable and quantitative. However, the description of molecular materials and disordered or amorphous phases remains an important challenge. We highlight recent exciting progress in this area, especially regarding the modelling of organic electrolytes and solid–electrolyte interfaces.},
author = {Urban, Alexander and Seo, Dong Hwa and Ceder, Gerbrand},
doi = {10.1038/npjcompumats.2016.2},
file = {:Users/matt/references/Urban, Seo, Ceder - 2016 - Computational understanding of Li-ion batteries.pdf:pdf},
issn = {20573960},
journal = {npj Computational Materials},
number = {January},
publisher = {Nature Publishing Group},
title = {{Computational understanding of Li-ion batteries}},
url = {http://dx.doi.org/10.1038/npjcompumats.2016.2},
volume = {2},
year = {2016}
}
@article{Palomares2012,
abstract = {Energy production and storage have become key issues concerning our welfare in daily life. Present challenges for batteries are twofold. In the first place, the increasing demand for powering systems of portable electronic devices and zero-emission vehicles stimulates research towards high energy and high voltage systems. In the second place, low cost batteries are required in order to advance towards smart electric grids that integrate discontinuous energy flow from renewable sources, optimizing the performance of clean energy sources. Na-ion batteries can be the key for the second point, because of the huge availability of sodium, its low price and the similarity of both Li and Na insertion chemistries. In spite of the lower energy density and voltage of Na-ion based technologies, they can be focused on applications where the weight and footprint requirement is less drastic, such as electrical grid storage. Much work has to be done in the field of Na-ion in order to catch up with Li-ion technology. Cathodic and anodic materials must be optimized, and new electrolytes will be the key point for Na-ion success. This review will gather the up-to-date knowledge about Na-ion battery materials, with the aim of providing a wide view of the systems that have already been explored and a starting point for the new research on this battery technology.},
author = {Palomares, Ver{\'{o}}nica and Serras, Paula and Villaluenga, Irune and Hueso, Karina B. and Carretero-Gonz{\'{a}}lez, Javier and Rojo, Te{\'{o}}filo},
doi = {10.1039/c2ee02781j},
file = {:Users/matt/references/Palomares et al. - 2012 - Na-ion batteries, recent advances and present challenges to become low cost energy storage systems.pdf:pdf},
isbn = {1754-5692},
issn = {1754-5692},
journal = {Energy {\&} Environmental Science},
number = {3},
pages = {5884},
title = {{Na-ion batteries, recent advances and present challenges to become low cost energy storage systems}},
url = {http://xlink.rsc.org/?DOI=c2ee02781j},
volume = {5},
year = {2012}
}
@article{Takada2013,
abstract = {The development of lithium-ion batteries has energized studies of solid-state batteries, because the non-flammability of their solid electrolytes offers a fundamental solution to safety concerns. Since poor ionic conduction in solid electrolytes is a major drawback in solid-state batteries, such studies have been focused on the enhancement of ionic conductivity. The studies have identified some high performance solid electrolytes; however, some disadvantages have remained hidden until their use in batteries. This paper reviews the development of solid electrolytes and their application to solid-state lithium batteries. {\textcopyright} 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.},
author = {Takada, Kazunori},
doi = {10.1016/j.actamat.2012.10.034},
file = {:Users/matt/references/Takada - 2013 - Progress and prospective of solid-state lithium batteries.pdf:pdf},
isbn = {1359-6454},
issn = {13596454},
journal = {Acta Materialia},
keywords = {Ionic conduction,Lithium batteries,Solid electrolytes},
number = {3},
pages = {759--770},
pmid = {23379681},
publisher = {Acta Materialia Inc.},
title = {{Progress and prospective of solid-state lithium batteries}},
url = {http://dx.doi.org/10.1016/j.actamat.2012.10.034},
volume = {61},
year = {2013}
}
@article{Canepa2017,
abstract = {The rapidly expanding field of nonaqueous multivalent intercalation batteries offers a promising way to overcome safety, cost, and energy density limitations of state-of-the-art Li-ion battery technology. We present a critical and rigorous analysis of the increasing volume of multivalent battery research, focusing on a wide range of intercalation cathode materials and the mechanisms of multivalent ion insertion and migration within those frameworks. The present analysis covers a wide variety of material chemistries, including chalcogenides, oxides, and polyanions, highlighting merits and challenges of each class of materials as multivalent cathodes. The review underscores the overlap of experiments and theory, ranging from charting the design metrics useful for developing the next generation of MV-cathodes to targeted in-depth studies rationalizing complex experimental results. On the basis of our critical review of the literature, we provide suggestions for future multivalent cathode studies, including a strong emphasis on the unambiguous characterization of the intercalation mechanisms.},
author = {Canepa, Pieremanuele and {Sai Gautam}, Gopalakrishnan and Hannah, Daniel C. and Malik, Rahul and Liu, Miao and Gallagher, Kevin G. and Persson, Kristin A. and Ceder, Gerbrand},
doi = {10.1021/acs.chemrev.6b00614},
file = {:Users/matt/references/Canepa et al. - 2017 - Odyssey of Multivalent Cathode Materials Open Questions and Future Challenges.pdf:pdf},
issn = {15206890},
journal = {Chemical Reviews},
number = {5},
pages = {4287--4341},
title = {{Odyssey of Multivalent Cathode Materials: Open Questions and Future Challenges}},
volume = {117},
year = {2017}
}
@article{Yao2018,
abstract = {Significant research effort has focused on improving the specific energy of lithium-ion batteries for emerging applications, such as electric vehicles. Recently, a rock salt-type Li 4 Mn 2 O 5 cathode material with a large discharge capacity (∼350 mA{\textperiodcentered}hour g −1) was discovered. However, a full structural model of Li 4 Mn 2 O 5 and its corresponding phase transformations, as well as the atomistic origins of the high capacity, warrants further investigation. We use first-principles density functional theory (DFT) calculations to investigate both the disordered rock salt-type Li 4 Mn 2 O 5 structure and the ordered ground-state structure. The ionic ordering in the ground-state structure is determined via a DFT-based enumeration method. We use both the ordered and disordered structures to interrogate the delithiation process and find that it occurs via a three-step reaction pathway involving the complex interplay of cation and anion redox reactions: (i) an initial metal oxidation , Mn 3+ →Mn 4+ (Li x Mn 2 O 5 , 4 {\textgreater} x {\textgreater} 2); (ii) followed by anion oxidation, O 2− →O 1− (2 {\textgreater} x {\textgreater} 1); and (iii) finally, further metal oxidation, Mn 4+ →Mn 5+ (1 {\textgreater} x {\textgreater} 0). This final step is concomitant with the Mn migration from the original octahedral site to the adjacent tetrahedral site, introducing a kinetic barrier to reversible charge/ discharge cycles. Armed with this knowledge of the charging process, we use high-throughput DFT calculations to study metal mixing in this compound, screening potential new materials for stability and kinetic reversibility. We predict that mixing with M = V and Cr in Li 4 (Mn,M) 2 O 5 will produce new stable compounds with substantially improved electrochemical properties.},
author = {Yao, Zhenpeng and Kim, Soo and He, Jiangang and Hegde, Vinay I. and Wolverton, Chris},
doi = {10.1126/sciadv.aao6754},
file = {:Users/matt/references/Yao et al. - 2018 - SI for Interplay of cation and anion redox in Li4Mn2O5 cathode material and prediction of improved Li4 (Mn,M) 2O5 el.pdf:pdf},
issn = {23752548},
journal = {Science Advances},
number = {5},
pages = {1--6},
title = {{SI for Interplay of cation and anion redox in Li4Mn2O5 cathode material and prediction of improved Li4 (Mn,M) 2O5 electrodes for Li-ion batteries}},
volume = {4},
year = {2018}
}
@article{Phillips2015,
abstract = {{\textcopyright} 2015 Wiley-VCH Verlag GmbH {\&} Co. KGaA, Weinheim. Although the Li-excess layered-oxide Li2MnO3 has a high theoretical capacity, structural transformations within the oxide during electrochemical cycling lead to relatively low experimental capacities, hindering its use in practical applications. Here, aberration-corrected scanning transmission electron microscopy/electron energy loss spectroscopy and high-resolution X-ray diffraction are used to characterize the oxide following electrochemical cycling. Microscopy reveals the coexistence of regions with local monoclinic, spinel, and rock-salt symmetries, indicating localized and inhomogeneous structural evolutions. Crystal structure transformations are observed both at the particle surface and in the bulk. At the surface, these transformed regions resemble spinel Mn3O4 or rock-salt MnO, consistent with oxygen loss. In the bulk, the regions resemble defect spinels, such as the layered-spinel LixMn4/3O4, which suggest a partial phase transformation consistent with oxygen retention. Both microscopy and diffraction data of the cycled sample indicate areas of pristine Li2MnO3; the presence of such areas, in close proximity to LixMn4/3O4 areas, suggests that the layered to spinel structure transformation is partially reversible. Spinel, disordered rock salt, and pristine areas are also observed in Li2MnO3 samples intentionally damaged by electron beam irradiation. This observation indicates that the dynamic processes resulting in phase transformations can be studied for a variety of oxide systems by a judicious selection of irradiation conditions. The localized structural and electronic transformations of Li2MnO3 following electrochemical cycling are presented in detail and at the atomic scale through scanning transmission electron microscopy and high-resolution X-ray diffraction analysis. Transformations are shown to exist in the bulk and at the surface, resulting in regions with defect spinel-LixMn4/3O4, spinel-Mn3O4, and rock-salt MnO symmetry.},
author = {Phillips, Patrick J. and Bare{\~{n}}o, Javier and Li, Yan and Abraham, Daniel P. and Klie, Robert F.},
doi = {10.1002/aenm.201501252},
file = {:Users/matt/references/Phillips et al. - 2015 - On the Localized Nature of the Structural Transformations of Li2MnO3 Following Electrochemical Cycling.pdf:pdf},
issn = {16146840},
journal = {Advanced Energy Materials},
keywords = {Li-ion batteries,annular bight field imaging,atomic-resolution scanning transmission electron m,spinels,synchrotron X-ray dirffraction},
number = {23},
pages = {1--12},
title = {{On the Localized Nature of the Structural Transformations of Li2MnO3 Following Electrochemical Cycling}},
volume = {5},
year = {2015}
}
@article{Rong2016,
abstract = {The Nudged Elastic Band (NEB) is an established method for finding minimum-energy paths and energy barriers of ion migration in materials, but has been hampered in its general application by its significant computational expense when coupled with density functional theory $\backslash$n(DFT) calculations. Typically, an NEB calculation is initialized from a linear interpolation of successive intermediate structures (also known as images) between known initial and final states. However, the linear interpolation introduces two problems: (1) slow convergence of the calculation, particularly in cases where the final path exhibits notable curvature; (2) divergence of the NEB calculations if any intermediate image comes too close to a non-diffusing species, causing instabilities in the ensuing calculation. In this work, we propose a new scheme to accelerate NEB calculations through an improved path initialization and associated energy estimation workflow. We demonstrate that for cation migration in an ionic framework, initializing the diffusion path as the minimum energy path through a static potential built upon the DFT $\backslash$ncharge density reproduces the true NEB path within a 0.2 {\AA} deviation and yields up to a 25{\%} improvement in typical NEB runtimes. Furthermore, we find that the locally relaxed energy barrier derived from this initialization yields a good approximation of the NEB barrier, with errors within 20 meV of the true NEB value, while reducing computational expense by up to a factor of 5. Finally, and of critical importance for the automation of migration path calculations in high-throughput studies, we find that the new approach significantly enhances the stability of the calculation by avoiding unphysical image initialization. Our algorithm promises to enable efficient calculations of diffusion pathways, resolving a long-standing obstacle to the computational screening of intercalation compounds for Li-ion and multivalent batteries.},
author = {Rong, Ziqin and Kitchaev, Daniil and Canepa, Pieremanuele and Huang, Wenxuan and Ceder, Gerbrand},
doi = {10.1063/1.4960790},
file = {:Users/matt/references/Rong et al. - 2016 - An efficient algorithm for finding the minimum energy path for cation migration in ionic materials.pdf:pdf},
isbn = {0021-9606, 1089-7690},
issn = {00219606},
journal = {Journal of Chemical Physics},
number = {7},
title = {{An efficient algorithm for finding the minimum energy path for cation migration in ionic materials}},
url = {http://dx.doi.org/10.1063/1.4960790},
volume = {145},
year = {2016}
}
@article{Peters2017,
abstract = {The increasing presence of Li-Ion batteries (LIB) in mobile and stationary energy storage applications has triggered a growing interest in the environmental impacts associated with their production. Numerous studies on the potential environmental impacts of LIB production and LIB-based electric mobility are available, but these are very heterogeneous and the results are therefore difficult to compare. Furthermore, the source of inventory data, which is key to the outcome of any study, is often difficult to trace back. This paper provides a review of LCA studies on Li-Ion batteries, with a focus on the battery production process. All available original studies that explicitly assess LIB production are summarized, the sources of inventory data are traced back and the main assumptions are extracted in order to provide a quick overview of the technical key parameters used in each study. These key parameters are then compared with actual battery data from industry and research institutions. Based on the results from the reviewed studies, average values for the environmental impacts of LIB production are calculated and the relevance of different assumptions for the outcomes of the different studies is pointed out. On average, producing 1 Wh of storage capacity is associated with a cumulative energy demand of 328 Wh and causes greenhouse gas (GHG) emissions of 110 gCO2eq. Although the majority of existing studies focus on GHG emissions or energy demand, it can be shown that impacts in other categories such as toxicity might be even more important. Taking into account the importance of key parameters for the environmental performance of Li-Ion batteries, research efforts should not only focus on energy density but also on maximizing cycle life and charge-discharge efficiency.},
author = {Peters, Jens F. and Baumann, Manuel and Zimmermann, Benedikt and Braun, Jessica and Weil, Marcel},
doi = {10.1016/j.rser.2016.08.039},
file = {:Users/matt/references/Peters et al. - 2017 - The environmental impact of Li-Ion batteries and the role of key parameters – A review.pdf:pdf},
issn = {18790690},
journal = {Renewable and Sustainable Energy Reviews},
keywords = {Battery production,Environmental impact,GHG emissions,Li-Ion battery,Life cycle assessment},
pages = {491--506},
publisher = {Elsevier},
title = {{The environmental impact of Li-Ion batteries and the role of key parameters – A review}},
url = {http://dx.doi.org/10.1016/j.rser.2016.08.039},
volume = {67},
year = {2017}
}
@book{Catlow2013,
author = {Catlow, R and Sokol, A and Walsh, A},
doi = {10.1002/9781118551462},
file = {:Users/matt/references/Catlow, Sokol, Walsh - 2013 - Computational Approaches to Energy Materials.pdf:pdf},
isbn = {9781118551431},
title = {{Computational Approaches to Energy Materials}},
url = {http://scholar.google.com/scholar?hl=en{\&}btnG=Search{\&}q=intitle:Computational+Approaches+to+Energy+Materials{\#}0},
year = {2013}
}
@article{Vaalma2018,
author = {Vaalma, Christoph and Buchholz, Daniel and Weil, Marcel and Passerini, Stefano},
file = {:Users/matt/references/Vaalma et al. - 2018 - A cost and resource analysis of sodium-ion batteries.pdf:pdf},
journal = {Nature Materials},
title = {{A cost and resource analysis of sodium-ion batteries}},
volume = {3},
year = {2018}
}
@article{MAZEL1946,
abstract = {The influence of the solvent used in the processing of Li1.2Ni0.2Mn0.6O2Li-rich electrodes has been thoroughly studied using complementary chemical, structural and electrochemical characterization techniques. Structural characterization has demonstrated that the bulk chemical composition and the structure of the material remain unchanged when processing the electrode in organic and aqueous media.6Li solid state NMR measurements revealed that no perceptible variations of the signal positions and intensities were observed for the different samples, indicating the absence of H+/Li+ionic exchange upon water exposition. Full coin-cells with the waterborne and organic processed Li-rich cathodes and graphite anodes delivered exceptional capacity retention during more than 250 cycles at 100{\%} depth of discharge. This study proves that water-based binders can be used both for the anode and the cathode formulations of the next generation of Li-ion batteries.},
author = {Iturrondobeitia, A and Kvasha, A},
doi = {10.1016/j.electacta.2017.06.134},
file = {:Users/matt/references/Iturrondobeitia, Kvasha - 1946 - A comparative study of aqueous and organic processed Li1.2Ni0.2Mn0.6O2 Li-rich cathode materials for ad.pdf:pdf},
issn = {00134686},
journal = {Journal de m{\'{e}}decine de Lyon},
keywords = {INDUSTRY AND OCCUPATION/medicine,LEGISLATION/medical},
pages = {75--84},
publisher = {Elsevier Ltd},
title = {{A comparative study of aqueous and organic processed Li1.2Ni0.2Mn0.6O2 Li-rich cathode materials for advanced lithium-ion batteries}},
url = {http://dx.doi.org/10.1016/j.electacta.2017.06.134},
volume = {27},
year = {1946}
}
@article{Zhao2011,
abstract = {Li-rich layered cathode material LiLi0.2Ni0.2Mn0.6O2 was modified by manganese oxide coating via a simple deposition and heat-treatment process. The HRTEM images and the XPS analysis demonstrated that the surface of LiLi0.2Ni0.2Mn0.6O2 was covered by continuous manganese oxide layer, with about 10 nm thickness. The electrochemical performance is improved greatly, especially the rate capability. The composite coated with 4 wt {\%} manganese oxide showed high reversible capacity of 210 mAh g1 after 50 cycles at 2 C (400 mA g1), compared with 77 mAh g1 of the pristine. It is believed that surface modification of LiLi0.2Ni0.2Mn0.6O2 with manganese oxide coating exhibits a convenient approach for a large-scale production.},
author = {Zhao, Yujuan and Zhao, Chunsong and Feng, Hailan and Sun, Zhaoqin and Xia, Dingguo},
doi = {10.1149/1.3496402},
file = {:Users/matt/references/Zhao et al. - 2011 - Enhanced electrochemical performance of Li Li0.2 Ni 0.2 Mn0.6 O2 modified by manganese oxide coating for lithium-io.pdf:pdf},
issn = {10990062},
journal = {Electrochemical and Solid-State Letters},
number = {1},
pages = {5--9},
title = {{Enhanced electrochemical performance of Li [Li0.2 Ni 0.2 Mn0.6] O2 modified by manganese oxide coating for lithium-ion batteries}},
volume = {14},
year = {2011}
}
@article{Lee2018,
abstract = {There is an urgent need for low-cost, resource-friendly, high-energy-density cathode materials for lithium-ion batteries to satisfy the rapidly increasing need for electrical energy storage. To replace the nickel and cobalt, which are limited resources and are associated with safety problems, in current lithium-ion batteries, high-capacity cathodes based on manganese would be particularly desirable owing to the low cost and high abundance of the metal, and the intrinsic stability of the Mn 4+ oxidation state. Here we present a strategy of combining high-valent cations and the partial substitution of fluorine for oxygen in a disordered-rocksalt structure to incorporate the reversible Mn 2+ /Mn 4+ double redox couple into lithium-excess cathode materials. The lithium-rich cathodes thus produced have high capacity and energy density. The use of the Mn 2+ /Mn 4+ redox reduces oxygen redox activity, thereby stabilizing the materials, and opens up new opportunities for the design of high-performance manganese-rich cathodes for advanced lithium-ion batteries. Lithium-ion-based energy storage is becoming a pervasive technology in today's society. Introduced in the early 1990s for use in portable electronics, it has now migrated to applications such as transportation and grid, for which energy storage needs will soon dwarf the use in electronics 1,2 . Indeed, today, with electric vehicles making up about 1{\%} of all car sales, almost half of all Li-ion batteries produced are already directed towards transportation. These new applications increase the demand for safe high-energy storage at low cost and without relying on constrained natural resources 1,2 . In this context, it is remarkable that almost all Li-ion cathode materials rely on only two transition metals, Ni and Co, which are the electroactive elements in the layered-rocksalt cathode materials in the Li(Ni,Mn,Co)O 2 chemical space (NMCs) 3 . On one end of this compositional spectrum, LiCoO 2 dominates the electronics sector, whereas Ni-rich materials are of interest for the auto-motive sector 2 . Although Mn has been used in a spinel cathode 4 , and Fe in the LiFePO 4 olivine 5 , these compounds suffer from low energy density. Given the limits of energy density that can be achieved with the layered NMCs and the potential resource constraints on cobalt 2 , it is of interest to develop high-capacity cathode materials based on other redox metals. In particular, transition metals that can exchange two electrons are of interest for their ability to create high capacity, similar to the Ni 2+ /Ni 4+ couple in NMC cathodes. Low cost and low toxicity make the Mn 2+ /Mn 4+ couple particularly desirable 6 for designing high-performance Li-ion batteries that are also inexpensive and eco-friendly. Manganese is currently used in cathode materials, but mostly in the inert Mn 4+ state, as in NMC cathodes, or for its Mn 3+ /Mn 4+ couple, as in LiMn 2 O 4 spinel 1,3,4,7 . More recently, Mn 3+ has been used in disordered-rocksalt-type cathodes, such as Li 1.3 Mn 0.4 Nb 0.3 O 2 , in which the low capacity from Mn 3+ /Mn 4+ needs to be overcome by a large amount of oxygen redox 8 , which can trigger O loss, resulting in substantial voltage and capacity fade 7,9,10 . In Li 4 Mn 2 O 5 , a high ini-tial capacity ({\textgreater}300 mAh g −1) is achieved by oxidizing Mn 3+ past the standard Mn 3+ /Mn 4+ redox couple, but this causes substantial voltage and capacity fade in subsequent cycles 11 . In our approach, we start instead from Mn 2+ in the discharged state so that a high theoretical capacity can be obtained by oxidizing to Mn 4+ without relying on O redox. Cycling between two stable valence states of Mn, and limiting the O redox, is expected to improve the reversibility of the charge/discharge process. Reduction to Mn 2+ has been observed 12 by lithiation of amor-phous Li 1.5 Na 0.5 MnO 2.85 I 0.12 , but as this cathode material is synthesized in the charged state it does not enable Li to be brought into the Li-ion cell. The development of a high-performance Li-ion cathode based on the Mn 2+},
author = {Lee, Jinhyuk and Kitchaev, Daniil A. and Kwon, Deok Hwang and Lee, Chang Wook and Papp, Joseph K. and Liu, Yi Sheng and Lun, Zhengyan and Cl{\'{e}}ment, Rapha{\"{e}}le J. and Shi, Tan and McCloskey, Bryan D. and Guo, Jinghua and Balasubramanian, Mahalingam and Ceder, Gerbrand},
doi = {10.1038/s41586-018-0015-4},
file = {:Users/matt/references/Lee et al. - 2018 - Reversible Mn2Mn4 double redox in lithium-excess cathode materials.pdf:pdf},
isbn = {4158601800},
issn = {14764687},
journal = {Nature},
number = {7700},
pages = {185--190},
pmid = {29643482},
title = {{Reversible Mn2+/Mn4+ double redox in lithium-excess cathode materials}},
volume = {556},
year = {2018}
}
@article{Morgan2017,
abstract = {Modeling alloys requires the exploration of all possible configurations of atoms. Additionally, modeling the thermal properties of materials requires knowledge of the possible ways of displacing the atoms. One solution to finding all symmetrically unique configurations and displacements is to generate the complete list of possible configurations and remove those that are symmetrically equivalent. This approach, however, suffers from a combinatorial explosion when the supercell size is large, when there are more than two atom types, or when there are many displaced atoms. This problem persists even when there are only a relatively small number of unique arrangements that survive the elimination process. Here, we extend an existing algorithm to include the extra configurational degrees of freedom from the inclusion of displacement directions. The algorithm uses group theory and a tree-like data structure to eliminate large classes of configurations, avoiding the typical combinatoric explosion. With this approach we can now enumerate previously inaccessible cases, including atomic displacements.},
archivePrefix = {arXiv},
arxivId = {1701.02382},
author = {Morgan, Wiley S. and Hart, Gus L.W. and Forcade, Rodney W.},
doi = {10.1016/j.commatsci.2017.04.015},
eprint = {1701.02382},
file = {:Users/matt/references/Morgan, Hart, Forcade - 2017 - Generating derivative superstructures for systems with high configurational freedom.pdf:pdf},
issn = {09270256},
journal = {Computational Materials Science},
keywords = {Derivative superstructures,Displacement patterns,Enumeration},
pages = {144--149},
publisher = {Elsevier B.V.},
title = {{Generating derivative superstructures for systems with high configurational freedom}},
url = {http://dx.doi.org/10.1016/j.commatsci.2017.04.015},
volume = {136},
year = {2017}
}
@article{Fisher2008b,
author = {Fisher, Craig A J and Prieto, Veluz M Hart and Islam, M Saiful and Fisher, Craig A J and Prieto, Veluz M Hart and Islam, M Saiful},
doi = {10.1021/cm801262x},
file = {:Users/matt/references/Fisher et al. - 2008 - Lithium Battery Materials Li M PO ( M = Mn , Fe , Co , and Ni ) Insights into Defect Association , Transport Mech.pdf:pdf},
number = {16},
pages = {5907--5915},
title = {{Lithium Battery Materials Li M PO ( M = Mn , Fe , Co , and Ni ): Insights into Defect Association , Transport Mechanisms , and Doping Behavior Lithium Battery Materials Li M PO 4 ( M ) Mn , Fe , Co , and Ni ): Insights into Defect Association , Transport }},
volume = {4},
year = {2008}
}
@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{Chang2019,
abstract = {Materials exhibiting a substitutional disorder such as multicomponent alloys and mixed metal oxides/oxyfluorides are of great importance in many scientific and technological sectors. Disordered materials constitute an overwhelmingly large configurational space, which makes it practically impossible to be explored manually using first-principles calculations such as density functional theory (DFT) due to the high computational costs. Consequently, the use of methods such as cluster expansion (CE) is vital in enhancing our understanding of the disordered materials. CE dramatically reduces the computational cost by mapping the first-principles calculation results on to a Hamiltonian which is much faster to evaluate. In this work, we present our implementation of the CE method, which is integrated as a part of the Atomic Simulation Environment (ASE) open-source package. The versatile and user-friendly code automates the complex set up and construction procedure of CE while giving the users the flexibility to tweak the settings and to import their own structures and previous calculation results. Recent advancements such as regularization techniques from machine learning are implemented in the developed code. The code allows the users to construct CE on any bulk lattice structure, which makes it useful for a wide range of applications involving complex materials. We demonstrate the capabilities of our implementation by analyzing the two example materials with varying complexities: a binary metal alloy and a disordered lithium chromium oxyfluoride.},
archivePrefix = {arXiv},
arxivId = {arXiv:1810.12816v2},
author = {Chang, Jin Hyun and Kleiven, David and Melander, Marko and Akola, Jaakko and Garcia-Lastra, Juan Maria and Vegge, Tejs},
doi = {10.1088/1361-648X/ab1bbc},
eprint = {arXiv:1810.12816v2},
file = {:Users/matt/references/Chang et al. - 2019 - CLEASE A versatile and user-friendly implementation of cluster expansion method.pdf:pdf},
issn = {1361648X},
journal = {Journal of Physics Condensed Matter},
keywords = {Monte Carlo,alloys,battery material,cluster expansion,disordered materials},
number = {32},
pages = {1--14},
title = {{CLEASE: A versatile and user-friendly implementation of cluster expansion method}},
volume = {31},
year = {2019}
}
@article{Rozier2015,
abstract = {Since their commercialization Li-ion batteries have relied on the use of layered oxides (LiMO2) as positive electrodes. Over the years, via skilful chemical substitution their performances have drastically improved in terms of safety and capacity, which has nearly doubled (280 mAh/g) with the recent arrival of Li-rich NMC, i.e. layered LiCoO2 in which Co has been simultaneously replaced by Mn, Ni and Li. This review will aim to describe the chemical rationale which has led to this material evolution prior to focus on Li-rich NMC phases which are sources of excitement but challenges as well. The benefits of going back to fundamentals to rationalize and understand the new science at work with these Li-rich NMC phases will be stressed and illustrated by the discovery of a new reversible anionic redox process. Issues regarding voltage fade and limited rate capability which are plaguing their present utilization in commercial Li-ion cells will be addressed as well and solutions proposed. Owing to such advances, layered oxides which are over performing spinel or polyanionic-based compounds have a bright future.},
author = {Rozier, Patrick and Tarascon, Jean Marie},
doi = {10.1149/2.0111514jes},
file = {:Users/matt/references/Rozier, Tarascon - 2015 - Review—Li-Rich Layered Oxide Cathodes for Next-Generation Li-Ion Batteries Chances and Challenges.pdf:pdf},
isbn = {0013-4651$\backslash$r1945-7111},
issn = {0013-4651},
journal = {Journal of The Electrochemical Society},
number = {14},
pages = {A2490--A2499},
pmid = {22425410},
title = {{Review—Li-Rich Layered Oxide Cathodes for Next-Generation Li-Ion Batteries: Chances and Challenges}},
url = {http://jes.ecsdl.org/lookup/doi/10.1149/2.0111514jes},
volume = {162},
year = {2015}
}
@article{Saubanere2017,
author = {Sauban{\`{e}}re, Matthieu and Jacquet, Quentin and Iadecola, Antonella and Vezin, Herv{\'{e}} and Tarascon, Jean-Marie and Perez, Arnaud J. and Rousse, Gwena{\"{e}}lle and Larcher, Dominique and Doublet, Marie-Liesse and Batuk, Dmitry},
doi = {10.1038/s41560-017-0042-7},
file = {:Users/matt/references/Sauban{\`{e}}re et al. - 2017 - Approaching the limits of cationic and anionic electrochemical activity with the Li-rich layered rocksalt Li3.pdf:pdf},
issn = {2058-7546},
journal = {Nature Energy},
number = {12},
pages = {954--962},
publisher = {Springer US},
title = {{Approaching the limits of cationic and anionic electrochemical activity with the Li-rich layered rocksalt Li3IrO4}},
url = {http://dx.doi.org/10.1038/s41560-017-0042-7},
volume = {2},
year = {2017}
}
@article{Hajiyani2013,
abstract = {A promising approach to improving the performance of iron-phosphate FePO4 cathode materials for Li-ion batteries is to partly or fully substitute Fe with other metals. Here, we use high-throughput density-functional theory (DFT) calculations to investigate binary mixtures of metal atoms M and M' in (Li)MyM'1-yPO4 olivine phosphates. We determine the formation energy for various stoichiometries of different binary combinations of metals for the cases of full lithiation and delithiation. Systematic screening of all combinations of Fe and Mn with elements of the 3d transition-metal (TM) series allows us to identify trends with average band filling and atomic size. We also included compounds that verify the observed relations or that were discussed as cathode materials, particularly Ni-Co, V-Cu and V-Ni, as well as combinations with 4d TMs (Fe-Zr, Fe-Mo, Fe-Ag) and with Mg (Fe-Mg and Ni-Mg). Based on our DFT calculations for each compound, we estimate the volume change during intercalation, the intercalation voltage, the energy density and the thermal stability with respect to reaction with oxygen. Our calculations indicate that the energy density of the binary TM phosphates increases with average band filling while the thermal stability of the compounds decreases.},
author = {Hajiyani, H. R. and Preiss, U. and Drautz, R. and Hammerschmidt, T.},
doi = {10.1088/0965-0393/21/7/074004},
file = {:Users/matt/references/Hajiyani et al. - 2013 - High-throughput ab initio screening of binary solid solutions in olivine phosphates for Li-ion battery cathodes.pdf:pdf},
isbn = {0965-0393},
issn = {09650393},
journal = {Modelling and Simulation in Materials Science and Engineering},
number = {7},
title = {{High-throughput ab initio screening of binary solid solutions in olivine phosphates for Li-ion battery cathodes}},
volume = {21},
year = {2013}
}
@article{Tarascon2010,
abstract = {Technological improvements in rechargeable solid-state batteries are being driven by an ever-increasing demand for portable electronic devices. Lithium-ion batteries are the systems of choice, offering high energy density, flexible and lightweight design, and longer lifespan than comparable battery technologies. We present a brief historical review of the development of lithium-based rechargeable batteries, highlight ongoing research strategies, and discuss the challenges that remain regarding the synthesis, characterization, electrochemical performance and safety of these systems.},
author = {Tarascon, J. M. and Armand, M.},
doi = {10.1142/9789814317665_0024},
file = {:Users/matt/references/Tarascon, Armand - 2010 - Issues and challenges facing rechargeable lithium batteries.pdf:pdf},
isbn = {9789814317665},
journal = {Materials for Sustainable Energy: A Collection of Peer-Reviewed Research and Review Articles from Nature Publishing Group},
number = {November},
pages = {171--179},
title = {{Issues and challenges facing rechargeable lithium batteries}},
volume = {414},
year = {2010}
}
@article{Slater2013,
abstract = {The status of ambient temperature sodium ion batteries is reviewed in light of recent developments in anode, electrolyte and cathode materials. These devices, although early in their stage of development, are promising for large-scale grid storage applications due to the abundance and very low cost of sodium-containing precursors used to make the components. The engineering knowledge developed recently for highly successful Li ion batteries can be leveraged to ensure rapid progress in this area, although different electrode materials and electrolytes will be required for dual intercalation systems based on sodium. In particular, new anode materials need to be identifi ed, since the graphite anode, commonly used in lithium systems, does not intercalate sodium to any appreciable extent. A wider array of choices is available for cathodes, including high performance layered transition metal oxides and polyanionic compounds. Recent developments in electrodes are encouraging, but a great deal of research is necessary, particularly in new electrolytes, and the understanding of the SEI fi lms. The engineering modeling calculations of Na-ion battery energy density indicate that 210 Wh kg − 1 in gravimetric energy is possible for Na-ion batteries compared to existing Li-ion technology if a cathode capacity of 200 mAh g − 1 and a 500 mAh g − 1 anode can be discovered with an average cell potential of 3.3 V.},
author = {Slater, Michael D. and Kim, Donghan and Lee, Eungje and Johnson, Christopher S.},
doi = {10.1002/adfm.201200691},
file = {:Users/matt/references/Slater et al. - 2013 - Sodium-ion batteries.pdf:pdf},
isbn = {1616301X},
issn = {1616301X},
journal = {Advanced Functional Materials},
keywords = {batteries,cathodes,layered-oxide,lithium,sodium},
number = {8},
pages = {947--958},
title = {{Sodium-ion batteries}},
volume = {23},
year = {2013}
}
@article{Liang2007,
author = {Liang, Gan and Benson, Ronald E. and Li, Jiying and Vaknin, David and Daniels, Lee M.},
doi = {10.1107/S1600536807007507},
file = {:Users/matt/references/Liang et al. - 2007 - LiNi sub0.66sub Fe sub0.34sub PO sub4sub.pdf:pdf},
issn = {1600-5368},
journal = {Acta Crystallographica Section E Structure Reports Online},
number = {3},
pages = {i73--i74},
title = {{LiNi {\textless}sub{\textgreater}0.66{\textless}/sub{\textgreater} Fe {\textless}sub{\textgreater}0.34{\textless}/sub{\textgreater} PO {\textless}sub{\textgreater}4{\textless}/sub{\textgreater}}},
url = {http://scripts.iucr.org/cgi-bin/paper?S1600536807007507},
volume = {63},
year = {2007}
}
@article{Deng2010,
abstract = {The electrochemical performance of pristine and AlF3-coated Li1.1(Ni0.15Co0.1Mn0.55) O1.95cathodes is reported for cells cycled at 25 and 55°C. In a half-cell configuration, a nanolayer coating of AlF3on the Li1.1(Ni0.15Co0.1Mn0.55) O1.95stabilizes the capacity on cycling. However, in cell tests with metallic lithium anodes, the initial coulombic efficiency decreased slightly at both 25 and 55°C for AlF3-coated Li1.1(Ni0.15Co0.1Mn0.55) O1.95in comparison to the pristine material. For cells constructed with graphite instead of lithium anodes, the capacity stability improved with cycling for the coated cathode materials. Transition-metal dissolution was more pronounced for the AlF3-coated sample when stored at 55°C in electrolytes. For both the pristine and AlF3-coated samples, there was no extra capacity loss due to the elevated temperature. Around 10{\%} capacity gain of the cathode materials at elevated temperature is assumed to be due to improved thermodynamic activation. {\textcopyright} 2010 The Electrochemical Society.},
author = {Deng, H. and Belharouak, I. and Yoon, C. S. and Sun, Y. K. and Amine, K.},
doi = {10.1149/1.3467855},
file = {:Users/matt/references/Deng et al. - 2010 - High temperature performance of surface-treated Li 1.1 (Ni 0.15 Co 0.1 Mn 0.55 ) O 1.95 layered oxide.pdf:pdf},
issn = {00134651},
journal = {Journal of the Electrochemical Society},
number = {10},
pages = {1--5},
title = {{High temperature performance of surface-treated Li 1.1 (Ni 0.15 Co 0.1 Mn 0.55 ) O 1.95 layered oxide}},
volume = {157},
year = {2010}
}
@book{Briggs2000a,
author = {Briggs, William L. and Henson, Van Emden and McCormick, Steve F},
doi = {10.1137/1.9780898719505},
edition = {2nd},
file = {:Users/matt/references/Briggs, Henson, McCormick - 2000 - A Multigrid Tutorial.pdf:pdf},
isbn = {978-0-89871-462-3},
month = {jan},
number = {February 2015},
publisher = {Society for Industrial and Applied Mathematics},
title = {{A Multigrid Tutorial}},
url = {http://epubs.siam.org/doi/book/10.1137/1.9780898719505},
year = {2000}
}
@misc{Statista2017,
author = {Statista},
file = {:Users/matt/references/Statista - 2017 - Number of plug-in electric vehicle sales in the United States from 2012 to 2018 (in 1,000s).png:png},
title = {{Number of plug-in electric vehicle sales in the United States from 2012 to 2018 (in 1,000s).}},
url = {https://www.statista.com/statistics/801263/us-plug-in-electric-vehicle-sales/},
urldate = {2018-10-02},
year = {2017}
}
@article{Manthiram2016,
abstract = {Ni-rich layered oxides and Li-rich layered oxides are topics of much research interest as cathodes for Li-ion batteries due to their low cost and higher discharge capacities compared to those of LiCoO2 and LiMn2O4. However, Ni-rich layered oxides have several pitfalls, including difficulty in synthesizing a well-ordered material with all Ni3+ ions, poor cyclability, moisture sensitivity, a thermal runaway reaction, and formation of a harmful surface layer caused by side reactions with the electrolyte. Recent efforts towards Ni-rich layered oxides have centered on optimizing the composition and processing conditions to obtain controlled bulk and surface compositions to overcome the capacity fade. Li-rich layered oxides also have negative aspects, including oxygen loss from the lattice during first charge, a large first cycle irreversible capacity loss, poor rate capability, side reactions with the electrolyte, low tap density, and voltage decay during extended cycling. Recent work on Li-rich layered oxides has focused on understanding the surface and bulk structures and eliminating the undesirable properties. Followed by a brief introduction, an account of recent developments on the understanding and performance gains of Ni-rich and Li-rich layered oxide cathodes is provided, along with future research directions.},
author = {Manthiram, Arumugam and Knight, James C. and Myung, Seung Taek and Oh, Seung Min and Sun, Yang Kook},
doi = {10.1002/aenm.201501010},
file = {:Users/matt/references/Manthiram et al. - 2016 - Nickel-Rich and Lithium-Rich Layered Oxide Cathodes Progress and Perspectives.pdf:pdf},
isbn = {1614-6840},
issn = {16146840},
journal = {Advanced Energy Materials},
keywords = {compositional control,electrochemistry,layered oxides,lithium-ion batteries,surface control},
number = {1},
title = {{Nickel-Rich and Lithium-Rich Layered Oxide Cathodes: Progress and Perspectives}},
volume = {6},
year = {2016}
}
@article{Freire2016a,
abstract = {{\textcopyright} 2016 Macmillan Publishers Limited. All rights reserved.The search for new materials that could improve the energy density of Li-ion batteries is one of today's most challenging issues. Many families of transition metal oxides as well as transition metal polyanionic frameworks have been proposed during the past twenty years. Among them, manganese oxides, such as the LiMn2O4 spinel or the overlithiated oxide Li[Li1/3Mn2/3 ]O2, have been intensively studied owing to the low toxicity of manganese-based materials and the high redox potential of the Mn3+/Mn4+ couple. In this work, we report on a new electrochemically active compound with the 'Li4Mn2O5' composition, prepared by direct mechanochemical synthesis at room temperature. This rock-salt-type nanostructured material shows a discharge capacity of 355 mAh g-1, which is the highest yet reported among the known lithium manganese oxide electrode materials. According to the magnetic measurements, this exceptional capacity results from the electrochemical activity of the Mn3+/Mn4+ and O2-/O- redox couples, and, importantly, of the Mn4+/Mn5+ couple also.},
author = {Freire, M. and Kosova, N. V. and Jordy, C. and Chateigner, D. and Lebedev, O. I. and Maignan, A. and Pralong, V.},
doi = {10.1038/nmat4479},
file = {:Users/matt/references/Freire et al. - 2016 - A new active Li-Mn-O compound for high energy density Li-ion batteries(2).pdf:pdf},
issn = {14764660},
journal = {Nature Materials},
number = {2},
pages = {173--177},
title = {{A new active Li-Mn-O compound for high energy density Li-ion batteries}},
volume = {15},
year = {2016}
}
@phdthesis{Wood2015,
author = {Wood, Stephen Michael},
file = {:Users/matt/references/Wood - 2015 - Computer Modelling Studies of New Electrode Materials for Rechargeable Batteries submitted by University of Bath.pdf:pdf},
title = {{Computer Modelling Studies of New Electrode Materials for Rechargeable Batteries submitted by University of Bath}},
year = {2015}
}
@article{Whiteside2014,
abstract = {The expansion of batteries into electric vehicle and grid storage applications has driven the development of new battery materials and chemistries, such as olivine phosphate cathodes and sodium-ion batteries. Here we present atomistic simulations of the surfaces of olivine-structured NaFePO4 as a sodium-ion battery cathode, and discuss differences in its morphology compared to the lithium analogue LiFePO4. The calculated equilibrium morphology is mostly isometric in appearance, with (010), (201) and (011) faces dominant. Exposure of the (010) surface is vital because it is normal to the one-dimensional ion-conduction pathway. Platelet and cube-like shapes observed by previous microscopy studies are reproduced by adjusting surface energies. The results indicate that a variety of (nano)particle morphologies can be achieved by tuning surface stabilities, which depend on synthesis methods and solvent conditions, and will be important in optimising electrochemical performance.},
author = {Whiteside, Alexander and Fisher, Craig A.J. and Parker, Stephen C. and {Saiful Islam}, M.},
doi = {10.1039/c4cp02356k},
file = {:Users/matt/references/Whiteside et al. - 2014 - Particle shapes and surface structures of olivine NaFePO4in comparison to LiFePO4.pdf:pdf},
isbn = {1463-9076},
issn = {14639076},
journal = {Physical Chemistry Chemical Physics},
number = {39},
pages = {21788--21794},
pmid = {25200320},
title = {{Particle shapes and surface structures of olivine NaFePO4in comparison to LiFePO4}},
volume = {16},
year = {2014}
}
@article{Gardiner2010,
abstract = {Olivine-type phosphates have attracted considerable attention as cathode materials for rechargeable lithium batteries. Here, the defect and ion transport properties of the mixed-metal material LiFe0.5Mn0.5PO4 are investigated by atomistic modeling methods. The intrinsic defect type with the lowest energy is the cation antisite defect, in which Li and Fe/Mn ions exchange positions. As found in the LiFePO4 material, lithium ion diffusion in the mixed-metal system occurs down the b-axis channels following a curved path. Migration energies for Fe and Mn antisite cations on Li sites suggest that Mn defects would impede bulk Li mobility in LiFe0.5Mn0.5PO4 to a greater extent than Fe antisite defects in LiFePO4. Association or binding energies for various defect clusters comprised of lithium vacancies and/or antisite cations are examined. Olivine-type phosphates have attracted considerable attention as cathode materials for rechargeable lithium batteries. Here, the defect and ion transport properties of the mixed-metal material LiFe0.5Mn0.5PO4 are investigated by atomistic modeling methods. The intrinsic defect type with the lowest energy is the cation antisite defect, in which Li and Fe/Mn ions exchange positions. As found in the LiFePO4 material, lithium ion diffusion in the mixed-metal system occurs down the b-axis channels following a curved path. Migration energies for Fe and Mn antisite cations on Li sites suggest that Mn defects would impede bulk Li mobility in LiFe0.5Mn0.5PO4 to a greater extent than Fe antisite defects in LiFePO4. Association or binding energies for various defect clusters comprised of lithium vacancies and/or antisite cations are examined.},
author = {Gardiner, Grahame R. and Islam, M. Saiful},
doi = {10.1021/cm902720z},
file = {:Users/matt/references/Gardiner, Islam - 2010 - Anti-Site Defects and Ion Migration in the LiFe 0.5 Mn 0.5 PO 4 Mixed-Metal Cathode Material †.pdf:pdf},
isbn = {0897-4756$\backslash$n1520-5002},
issn = {0897-4756},
journal = {Chemistry of Materials},
number = {3},
pages = {1242--1248},
title = {{Anti-Site Defects and Ion Migration in the LiFe 0.5 Mn 0.5 PO 4 Mixed-Metal Cathode Material †}},
url = {http://dx.doi.org/10.1021/cm902720z},
volume = {22},
year = {2010}
}
@article{Eftekhari2017,
abstract = {LiFePO4, as the most famous member of the family of olivine-type lithium transition metal phosphates, is one of the promising candidates for the cathodes of lithium-ion batteries. However, its battery performance is limited by its low electrical conductivity and slow Li solid-state diffusion. Various methods have been attempted to improve the battery performance of lithium iron phosphate. Among them, compositing the LiFePO4with carbon nanomaterials seems to be the most promising, as it is facile and efficient. Carbon nanomaterials usually serve as a conductive agent to improve the electrical conductivity while increasing the material porosity in which the solid-state diffusion distances are significantly shortened. Owing to the popularity of various carbonaceous nanomaterials, there is no straightforward line of research for comparing the LiFePO4/C nanocomposites. This review aims to provide a general perspective based on the research achievements reported in the literature. While surveying the research findings reported in the literature, controversial issues are also discussed. The possible contribution of pseudocapacitance as a result of functionalized carbon or LiFePO4lattice defects is described, since from a practical perspective, a LiFePO4/C electrode can be considered as a supercapacitor at high C rates (with a specific capacitance as large as 200 F g−1). The Li diffusion in LiFePO4has not been well understood yet; while the Li diffusion within the LiFePO4lattice seems to be quite fast, the peculiar interfacial electrochemistry of LiFePO4slows down the diffusion within the entire electrode by a few orders of magnitude.},
author = {Eftekhari, Ali},
doi = {10.1016/j.jpowsour.2017.01.080},
file = {:Users/matt/references/Eftekhari - 2017 - LiFePO4C nanocomposites for lithium-ion batteries.pdf:pdf},
isbn = {0378-7753},
issn = {03787753},
journal = {Journal of Power Sources},
keywords = {Cathode material,Core-shell,LiFePO4/C,Lithium iron phosphate,Lithium-ion battery,Pseudocapacitance},
pages = {395--411},
publisher = {Elsevier B.V},
title = {{LiFePO4/C nanocomposites for lithium-ion batteries}},
url = {http://dx.doi.org/10.1016/j.jpowsour.2017.01.080},
volume = {343},
year = {2017}
}
@article{FrancisAmalraj2012,
abstract = {In this work, we studied the cycling performance of initially inactive Li 2MnO 3 electrodes prepared from micron-sized particles, at 30 °C and 60 °C and possible structural transitions that this material can undergo due to de-lithiation. It was found that being activated at elevated temperatures, Li 2MnO 3 electrodes demonstrate a steady-state cycling behavior and reasonable capacity retention after aging at 60 °C. The main gases evolved during polarization of the Li 2MnO 3 electrodes are O 2 evolved from the structure and CO 2 and CO that can be formed due the reaction of oxygen with carbon black. It was found that a transformation of the Li 2MnO 3 layered structure into a spinel-like phase occurred during the initial charging of the Li 2MnO 3 electrodes, which were characterized as possessing domains of both layered and spinel-like structures. The results of the structural studies of these electrodes obtained by the X-ray diffraction and transmission electron microscopy were found to be in agreement with their Raman spectroscopic responses. We suggest that the mechanism of the charge compensation during the extraction of lithium at 60 °C involves both oxygen removal from the Li 2MnO 3 structure and the exchange between Li + and protons formed during the anodic oxidation of ethylene carbonate or dimethyl carbonate solvents in LiPF 6 solutions at high potentials ({\textgreater}4.5 V). It is assumed that the proton-containing structure Li 2-xH x-yMnO 3-0.5y is retained in a discharged state of the electrode and may decompose above 500 °C with the formation of Li 2O and manganese oxides accompanied by the release of water and CO 2. {\textcopyright} 2012 Elsevier Ltd.},
author = {{Francis Amalraj}, S. and Markovsky, Boris and Sharon, Daniel and Talianker, Michael and Zinigrad, Ella and Persky, Rachel and Haik, Ortal and Grinblat, Judith and Lampert, Jordan and Schulz-Dobrick, Martin and Garsuch, Arnd and Burlaka, Luba and Aurbach, Doron},
doi = {10.1016/j.electacta.2012.05.144},
file = {:Users/matt/references/Francis Amalraj et al. - 2012 - Study of the electrochemical behavior of the inactive Li 2MnO 3.pdf:pdf},
issn = {00134686},
journal = {Electrochimica Acta},
keywords = {Cycling,Layered-to-spinel transition,Li 2MnO 3 electrodes,Structural analysis},
pages = {32--39},
publisher = {Elsevier Ltd},
title = {{Study of the electrochemical behavior of the "inactive" Li 2MnO 3}},
url = {http://dx.doi.org/10.1016/j.electacta.2012.05.144},
volume = {78},
year = {2012}
}
@article{Zheng2017,
abstract = {To meet the future challenges of energy storage, rechargeable lithium ions batteries (LIBs) have attracted great interest. Polarization of LIB electrodes and related active materials is a general problem for LIB applications during cycling, which leads to inhomogeneous environments for LIB electrodes and related active materials and degrades the performance of LIBs (e.g., capacity and voltage, rate capability, and capacity retention during electrochemical cycling). In this article, we offer a review of mechanisms of polarization and strategies of depolarization of LIB active cathode and anode materials and electrodes, including metal doping, nanostructure design, materials compositing, surface and interface engineering, and some other new technologies.},
author = {Zheng, Jiaxin and Lu, Jun and Amine, Khalil and Pan, Feng},
doi = {10.1016/j.nanoen.2017.02.011},
file = {:Users/matt/references/Zheng et al. - 2017 - Depolarization effect to enhance the performance of lithium ions batteries.pdf:pdf},
issn = {22112855},
journal = {Nano Energy},
keywords = {Depolarization,Electrode materials,Lithium ions batteries,Polarization},
number = {January},
pages = {497--507},
publisher = {Elsevier Ltd},
title = {{Depolarization effect to enhance the performance of lithium ions batteries}},
url = {http://dx.doi.org/10.1016/j.nanoen.2017.02.011},
volume = {33},
year = {2017}
}
@article{Ruiz2018,
abstract = {Lithium ion batteries are a proven technology for automotive applications and their continued use in the future electric vehicle fleet is undeniable. In addition to battery performance and durability, battery safety is paramount to ensure confidence and widespread adoption of electromobility in our society. This comprehensive review aims at presenting the various international standards and regulations for safety testing of lithium ion batteries in automotive applications under various abusive environments. Safety tests are presented and analysed including mechanical, electrical, environmental and hazards of chemical nature. The intention of this review is compiling the most relevant standards and regulations to identify shortcomings and areas for future improvement.},
author = {Ruiz, V. and Pfrang, A. and Kriston, A. and Omar, N. and {Van den Bossche}, P. and Boon-Brett, L.},
doi = {10.1016/j.rser.2017.05.195},
file = {:Users/matt/references/Ruiz et al. - 2018 - A review of international abuse testing standards and regulations for lithium ion batteries in electric and hybrid.pdf:pdf},
issn = {18790690},
journal = {Renewable and Sustainable Energy Reviews},
keywords = {Abuse testing,Battery safety,Electromobility,Lithium ion batteries,Mechanical testing,Standards},
number = {April 2017},
pages = {1427--1452},
publisher = {Elsevier Ltd},
title = {{A review of international abuse testing standards and regulations for lithium ion batteries in electric and hybrid electric vehicles}},
url = {http://dx.doi.org/10.1016/j.rser.2017.05.195},
volume = {81},
year = {2018}
}
@article{Mauger2017a,
abstract = {Among the lithium-transition metal phosphates, LiFePO4is an important cathode material both for Li-ion and Li-metal batteries, due to its very good thermal stability, safety, low cost, excellent cycling life, and rate capability [1]. Its practical capacity is close to the theoretical limit (170 mAh g−1) but the voltage is only 3.5 V vs. Li+/Li. The quest for higher energy density has led to consider the replacement of Fe by Co or Ni, which would raise the working potential to 4.8 and 5.1 V, respectively. The aim of the present work is to review the recent progress and to determine the possibility that these materials will be viable as commercial cathode materials for future Li batteries.},
author = {Mauger, A. and Julien, C. M. and Armand, M. and Goodenough, J. B. and Zaghib, K.},
doi = {10.1016/j.coelec.2017.10.015},
file = {:Users/matt/references/Mauger et al. - 2017 - Li(Ni,Co)PO4as cathode materials for lithium batteries Will the dream come true.pdf:pdf},
issn = {24519111},
journal = {Current Opinion in Electrochemistry},
number = {1},
pages = {63--69},
publisher = {Elsevier B.V.},
title = {{Li(Ni,Co)PO4as cathode materials for lithium batteries: Will the dream come true?}},
url = {https://doi.org/10.1016/j.coelec.2017.10.015},
volume = {6},
year = {2017}
}
@article{Freire2016,
abstract = {{\textcopyright} 2016 Macmillan Publishers Limited. All rights reserved.The search for new materials that could improve the energy density of Li-ion batteries is one of today's most challenging issues. Many families of transition metal oxides as well as transition metal polyanionic frameworks have been proposed during the past twenty years. Among them, manganese oxides, such as the LiMn2O4 spinel or the overlithiated oxide Li[Li1/3Mn2/3 ]O2, have been intensively studied owing to the low toxicity of manganese-based materials and the high redox potential of the Mn3+/Mn4+ couple. In this work, we report on a new electrochemically active compound with the 'Li4Mn2O5' composition, prepared by direct mechanochemical synthesis at room temperature. This rock-salt-type nanostructured material shows a discharge capacity of 355 mAh g-1, which is the highest yet reported among the known lithium manganese oxide electrode materials. According to the magnetic measurements, this exceptional capacity results from the electrochemical activity of the Mn3+/Mn4+ and O2-/O- redox couples, and, importantly, of the Mn4+/Mn5+ couple also.},
author = {Freire, M. and Kosova, N. V. and Jordy, C. and Chateigner, D. and Lebedev, O. I. and Maignan, A. and Pralong, V.},
doi = {10.1038/nmat4479},
file = {:Users/matt/references/Freire et al. - 2016 - A new active Li-Mn-O compound for high energy density Li-ion batteries.pdf:pdf},
issn = {14764660},
journal = {Nature Materials},
number = {2},
pages = {173--177},
title = {{A new active Li-Mn-O compound for high energy density Li-ion batteries}},
volume = {15},
year = {2016}
}
@article{Assat2018a,
abstract = {Cumulative anionic/cationic bulk redox processes lead to the outstanding specific energy (1000 Wh kg −1) of Li-rich Mn-based layered oxides as lithium-ion battery cathodes. Previous attempts to quantify redox processes in these materials were either limited to initial cycles or relied solely on the transition metals. It thus remains unclear to what extent does oxygen redox persist over cycling. This study provides an answer via synchrotron-based bulk-sensitive hard X-ray photoemission spectroscopy (HAXPES) by directly following the changes in the electronic state of lattice oxygen. We find that oxygen redox contribution stabilizes after initial cycles in Li 1.2 Ni 0.13 Mn 0.54 Co 0.13 O 2 (Li-rich NMC), and even after 70 cycles, it accounts for more than one-third of the overall capacity. Consequently, we observe a gradual but limited growth of Mn 3+/4+ redox, instead of a complete activation. Partial degradation of the Ni 2+/3+/4+ redox is also detected. This fundamental study generates optimism for the concept of anionic redox in long-cycling batteries and also highlights the capability of HAXPES for understanding bulk versus surface effects in energy materials. A nionic redox in transition-metal oxides has lately emerged as a promising concept of solid-state electrochemistry to design materials for energy storage and conversion. 1 It has unlocked the possibility to reversibly and repeatedly perform (de)intercalation reactions via the redox activity of bulk oxide anions, in addition to the conventionally utilized transition-metal redox. The energy storage limit of such oxide cathodes for rechargeable batteries has thus been increased, and the materials design space has also been widened. 2 Subsequent to our group's fundamental investigations on "model" materials based on 4d and 5d transition-metal layered oxides, 3 several studies 4−11 have now proven that lithium-rich manganese-based layered oxides, such as Li 1.2 Ni 0.13 Mn 0.54 Co 0.13 O 2 (Li-rich NMC) that is derived from Li 2 MnO 3 , also exhibit combined anionic/cationic redox activity to deliver reversible capacities above 270 mAh g −1 and approach 1000 Wh kg −1 of specific energy at the material level. 12−18 These attributes, along with the limited use of scarce cobalt and nickel, make the Li-rich NMC family a strong competitor of today's Ni-based layered oxides 19 (NMCs) that are derived from LiNiO 2. NMCs are also undergoing rapid innovation owing to their promise of up to 800 Wh kg −1 at the material level. 2,12 Therefore, for Li-rich cathodes to stay relevant in this duel, 2 several obstacles need to be eliminated, namely, insufficient electrode density, 12 large voltage hyste-resis, 8,20 sluggish kinetics, 8,21 and voltage decay upon aging. 22 In this study, we focus on the aging behavior of Li-rich NMC, particularly on how the anionic/cationic redox activities evolve over cycling, which is essential for the fundamental understanding of degradation mechanisms. Most reports on anionic redox in these materials were limited to the investigation of charge-compensation in the first couple of cycles. 4−11 Although a recent study reported redox evolutions over long cycling, it relied on transition metals' spectra because the direct quantification of oxygen spectra was not possible. 23 Among the spectroscopic techniques that have been adopted by the battery community specifically for the direct character},
author = {Assat, Gaurav and Iadecola, Antonella and Foix, Dominique and Dedryvere, R{\'{e}}mi and Tarascon, Jean Marie},
doi = {10.1021/acsenergylett.8b01798},
file = {:Users/matt/references/Assat et al. - 2018 - Direct quantification of anionic redox over long cycling of li-rich nmc via hard x-ray photoemission spectroscopy.pdf:pdf},
issn = {23808195},
journal = {ACS Energy Letters},
number = {11},
pages = {2721--2728},
title = {{Direct quantification of anionic redox over long cycling of li-rich nmc via hard x-ray photoemission spectroscopy}},
volume = {3},
year = {2018}
}
@article{Goodenough2007,
abstract = {A thermodynamically stable rechargeable battery has a voltage limited by the window of the electrolyte. An aqueous electrolyte has a window of 1.2 eV, which prevents achieving the high energy density desired for many applications. A non-aqueous electrolyte with a window of 5 eV requires Li+rather than H+as the working ion. Early experiments with LixTiS2cathodes showed competitive capacity and rate capability, but problems with a lithium anode made the voltage of a safe cell based on a sulfide cathode too low to be competitive with a nickel/metal-hydride battery. Transition-metal oxides can give voltages of 4.5 V versus Li+/Li0. However, the challenge with oxides has been to obtain a competitive capacity and rate capability while retaining a high voltage with low-cost, environmentally friendly cathode materials. Comparisons will be made between layered Li1-xMO2, spinels Li1-x[M2]O4, and olivines Li1-xMPO4having 0 {\textless} x {\textless} 1. Although higher capacities can be obtained with layered Li1-xMO2compounds, which have enabled the wireless revolution, their metastability makes them unlikely to be used in power applications. The spinel and olivine framework structures have been shown to be capable of charge/discharge rates of over 10C with a suitable temperature range for plug-in hybrid vehicles. {\textcopyright} 2007 Elsevier B.V. All rights reserved.},
author = {Goodenough, John B.},
doi = {10.1016/j.jpowsour.2007.06.217},
file = {:Users/matt/references/Goodenough - 2007 - Cathode materials A personal perspective.pdf:pdf},
isbn = {0378-7753},
issn = {03787753},
journal = {Journal of Power Sources},
keywords = {Layered oxides,Lithium batteries,Olivines,Spinels},
number = {2},
pages = {996--1000},
title = {{Cathode materials: A personal perspective}},
volume = {174},
year = {2007}
}
@article{Kim2012,
abstract = {Lithium (Li)-ion batteries (LIB) have governed the current worldwide rechargeable battery market due to their outstanding energy and power capability. In particular, the LIB's role in enabling electric vehicles (EVs) has been highlighted to replace the current oil-driven vehicles in order to reduce the usage of oil resources and generation of CO2 gases. Unlike Li, sodium is one of the more abundant elements on Earth and exhibits similar chemical properties to Li, indicating that Na chemistry could be applied to a similar battery system. In the 1970s-80s, both Na-ion and Li-ion electrodes were investigated, but the higher energy density of Li-ion cells made them more applicable to small, portable electronic devices, and research efforts for rechargeable batteries have been mainly concentrated on LIB since then. Recently, research interest in Na-ion batteries (NIB) has been resurrected, driven by new applications with requirements different from those in portable electronics, and to address the concern on Li abundance. In this article, both negative and positive electrode materials in NIB are briefly reviewed. While the voltage is generally lower and the volume change upon Na removal or insertion is larger for Na-intercalation electrodes, compared to their Li equivalents, the power capability can vary depending on the crystal structures. It is concluded that cost-effective NIB can partially replace LIB, but requires further investigation and improvement.},
author = {Kim, Sung Wook and Seo, Dong Hwa and Ma, Xiaohua and Ceder, Gerbrand and Kang, Kisuk},
doi = {10.1002/aenm.201200026},
file = {:Users/matt/references/Kim et al. - 2012 - Electrode materials for rechargeable sodium-ion batteries Potential alternatives to current lithium-ion batteries.pdf:pdf},
isbn = {1614-6832},
issn = {16146832},
journal = {Advanced Energy Materials},
number = {7},
pages = {710--721},
title = {{Electrode materials for rechargeable sodium-ion batteries: Potential alternatives to current lithium-ion batteries}},
volume = {2},
year = {2012}
}
@article{Dick1958,
abstract = {The simple classical theories of the dielectric constants and compressibility of ionic crystals lead to two relations among the experimental quantities from which arbitrary parameters have been eliminated, the Szigeti relations. Neither is satisfied by the data, indicating the inadequacy of these simple theories. The short-range repulsive interaction between ions with closed shell electron configurations is investigated, and an approximate interpretation of the Born-Mayer potential in terms of overlap integrals is developed. These results are applied to the interaction of model ions consisting of rigid charged shells bound to cores by harmonic restoring forces. Using this model, polarization mechanisms neglected in the simple dielectric constant theory, the "short range interaction polarization," and the "exchange charge polarization" are described. Both arise from charge redistributions occurring when the ions move with resulting changes in electron overlaps. Applied to a crystal, these ion models permit the derivation of generalizations of the Szigeti, Clausius-Mossotti, and Lorenz-Lorentz relations. The e* / e of the second Szigeti relation can then be calculated and comparison with the e* / e values derived from experimental data imply that the above polarization mechanisms must be at least in part responsible for the deviation of this parameter from unity. The failure of the first Szigeti relation is discussed and attributed to the inadequacy of the treatment of compressibility. The additivity feature of the simple theory and its absence in the refined theory are discussed in relation to the so-called vacuum and crystal ion polarizabilities.},
archivePrefix = {arXiv},
arxivId = {arXiv:1011.1669v3},
author = {Dick, B. G. and Overhauser, a. W. and {Jr, BG Dick, Overhauser}, Aw},
doi = {10.1103/PhysRev.112.90},
eprint = {arXiv:1011.1669v3},
file = {:Users/matt/references/Dick, Overhauser, Jr, BG Dick, Overhauser - 1958 - Theory of the Dielectric Constants of Alkali Halide Crystals.pdf:pdf},
isbn = {0031-899X},
issn = {0031899X},
journal = {Physical Review},
number = {1},
pages = {90--103},
pmid = {25246403},
title = {{Theory of the Dielectric Constants of Alkali Halide Crystals}},
url = {http://journals.aps.org/pr/abstract/10.1103/PhysRev.112.90{\%}5Cnhttp://link.aps.org/doi/10.1103/PhysRev.112.90},
volume = {112},
year = {1958}
}
@article{Yan2014,
abstract = {{\textless}p{\textgreater}This review systematically summarized Li-rich layered oxides and states the strategies to enhance such materials when used in Li-ion batteries.{\textless}/p{\textgreater}},
author = {Yan, Jianhua and Liu, Xingbo and Li, Bingyun},
doi = {10.1039/c4ra12454e},
file = {:Users/matt/references/Yan, Liu, Li - 2014 - Recent progress in Li-rich layered oxides as cathode materials for Li-ion batteries.pdf:pdf},
issn = {20462069},
journal = {RSC Advances},
number = {108},
pages = {63268--63284},
publisher = {Royal Society of Chemistry},
title = {{Recent progress in Li-rich layered oxides as cathode materials for Li-ion batteries}},
volume = {4},
year = {2014}
}
@article{Ewald1921,
abstract = {No Abstract.},
archivePrefix = {arXiv},
arxivId = {arXiv:cond-mat/9811186},
author = {Ewald, P. P.},
doi = {10.1002/andp.19213690304},
eprint = {9811186},
file = {:Users/matt/references/Ewald - 1921 - Die Berechnung optischer und elektrostatischer Gitterpotentiale.pdf:pdf},
isbn = {1521-3889},
issn = {15213889},
journal = {Annalen der Physik},
number = {3},
pages = {253--287},
pmid = {10660542},
primaryClass = {arXiv:cond-mat},
title = {{Die Berechnung optischer und elektrostatischer Gitterpotentiale}},
volume = {369},
year = {1921}
}
@article{Thackeray2005,
abstract = {Recent advances to develop manganese-rich electrodes derived from 'composite' structures in which a Li2MnO3(layered) component is structurally integrated with either a layered LiMO2 component or a spinel LiM2O4 component, in which M is predominantly Mn and Ni, are reviewed. The electrodes, which can be represented in two-component notation as xLi2MnO3[middle dot](1 -x)LiMO2 and xLi2MnO3[middle dot](1 -x)LiM2O4, are activated by lithia (Li2O) and/or lithium removal from the Li2MnO3, LiMO2 and LiM2O4 components. The electrodes provide an initial capacity {\textgreater}250 mAh g-1 when discharged between 5 and 2.0 V vs. Li0 and a rechargeable capacity up to 250 mAh g-1 over the same potential window. Electrochemical charge and discharge reactions are followed on compositional phase diagrams. The data bode well for the development and exploitation of high capacity electrodes for the next generation of lithium-ion batteries.},
author = {Thackeray, Michael M. and Johnson, Christopher S. and Vaughey, John T. and Li, N. and Hackney, Stephen A.},
doi = {10.1039/b417616m},
file = {:Users/matt/references/Thackeray et al. - 2005 - Advances in manganese-oxide 'composite' electrodes for lithium-ion batteries.pdf:pdf},
issn = {09599428},
journal = {Journal of Materials Chemistry},
number = {23},
pages = {2257--2267},
title = {{Advances in manganese-oxide 'composite' electrodes for lithium-ion batteries}},
volume = {15},
year = {2005}
}
@article{Kim2015,
abstract = {{\textcopyright} 2015 American Chemical Society. Mixed-anion oxyfluorides (i.e., FeO x F 2-x ) are an appealing alternative to pure fluorides as high-capacity cathodes in lithium batteries, with enhanced cyclability via oxygen substitution. However, it is still unclear how the mixed anions impact the local phase transformation and structural stability of oxyfluorides during cycling due to the complexity of electrochemical reactions, involving both lithium intercalation and conversion. Herein, we investigated the local chemical and structural ordering in FeO 0.7 F 1.3  at length scales spanning from single particles to the bulk electrode, via a combination of electron spectrum-imaging, magnetization, electrochemistry, and synchrotron X-ray measurements. The FeO 0.7 F 1.3  nanoparticles retain a FeF 2 -like rutile structure but chemically heterogeneous, with an F-rich core covered by thin O-rich shell. Upon lithiation the O-rich rutile phase is transformed into Li-Fe-O(-F) rocksalt that has high lattice coherency with converted metallic Fe, a feature that may facilitate the local electronic and ionic transport. The O-rich rocksalt is highly stable over lithiation/delithiation and thus advantageous to maintain the integrity of the particle, and due to its predominant distribution on the surface, it is expected to prevent the catalytic interaction of Fe with electrolyte. Our findings of the structural origin of cycling stability in oxyfluorides may provide insights into developing viable high-energy electrodes for lithium batteries.},
author = {Kim, Sung Wook and Pereira, Nathalie and Chernova, Natasha A. and Omenya, Fredrick and Gao, Peng and Whittingham, M. Stanley and Amatucci, Glenn G. and Su, Dong and Wang, Feng},
doi = {10.1021/acsnano.5b03643},
file = {:Users/matt/references/Kim et al. - 2015 - Structure Stabilization by Mixed Anions in Oxyfluoride Cathodes for High-Energy Lithium Batteries.pdf:pdf},
issn = {1936086X},
journal = {ACS Nano},
keywords = {electron energy loss spectroscopy (EELS),iron oxyfluoride,lithium batteries,mixed-anion cathodes,scanning transmission electron microscopy (STEM)},
number = {10},
pages = {10076--10084},
title = {{Structure Stabilization by Mixed Anions in Oxyfluoride Cathodes for High-Energy Lithium Batteries}},
volume = {9},
year = {2015}
}
@article{DeSouza2003,
abstract = {Static lattice simulation techniques were used to calculate the energetics of intrinsic defect generation, impurity incorporation and cation migration in the perovskite oxide LaGaO3. The calculations indicate that the formation of cation vacancies is energetically favoured over the formation of cation interstitials; expressions for the generation energies of lanthanum vacancies and of gallium vacancies are derived for several Brouwer regimes. Divalent and trivalent impurity cations with ionic radii smaller than 0.8 Angstrom in sixfold coordination are predicted to substitute preferentially for Ga3+. The migration energies of both native and impurity cations were determined. Simple models describing the migration energetics are proposed.},
author = {{De Souza}, Roger A. and Maier, Joachim},
doi = {10.1039/b209062g},
file = {:Users/matt/references/De Souza, Maier - 2003 - A computational study of cation defects in LaGaO3.pdf:pdf},
isbn = {1463-9076},
issn = {14639076},
journal = {Physical Chemistry Chemical Physics},
number = {4},
pages = {740--748},
title = {{A computational study of cation defects in LaGaO3}},
url = {http://xlink.rsc.org/?DOI=b209062g},
volume = {5},
year = {2003}
}
@article{DeJong2016a,
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{Kubel1994,
author = {Kubel, F.},
doi = {10.1524/zkri.1994.209.9.755},
file = {:Users/matt/references/Kubel - 1994 - Crystal structure of lithium cobalt double orthophosphate, LiCoPO4.pdf:pdf},
issn = {00442968},
journal = {Zeitschrift fur Kristallographie - New Crystal Structures},
number = {9},
pages = {755},
title = {{Crystal structure of lithium cobalt double orthophosphate, LiCoPO4}},
volume = {209},
year = {1994}
}
@article{Lu2001,
abstract = {The structure, synthesis, and electrochemical behavior of layered Li[NixLi(1/3-2x/3)Mn(2/3-x/3)O2 for x = 1/3, 5/12, and 1/2 are reported for the first time, Li[NixLi(1/3-2x/3)Mn(2/3-x/3)]O-2 is derived from Li2MnO3 or Li[Li1/3Mn2/3]O-2 by substitution of Li+ and Mn4+ by Ni2+ while maintaining all the remaining Mn atoms in the 4(+) oxidation state. Li[NixLi(1/3-2x/3)Mn(2/3-x/3)O-2 with x = 5/12 can deliver steady capacities of 150 and 160 mAh/g at 30 and 55 degreesC, respectively, between 3.0 and 4.4 V using a current density of 30 mA/g. Differential scanning calorimetry experiments on charged electrodes of Li[NixLi(1/3-2x/3)Mn(2/3-x/3)]O-2 for x = 5/12 indicate that this material should be safer than LiCoO2. Li[NixLi(1/3-2x/3)Mn(2/3-x/3)]O-2 with x = 1/3, 5/12, and 1/2 can be cycled between 2.0 and 4.6 V to give capacities of about 200, 180, and 160 mAh/g, respectively, at 30 degreesC. Li[NixLi(1/3-2x/3)Mn(2/3-x/3)]O-2 with x = 1/3 gives a capacity of 220 mAh/g at 55 degreesC between 2.0 and 4.6 V using a current density of 30 mA/g. (C) 2001 The Electrochemical Society.},
author = {Lu, Zhonghua and MacNeil, D. D. and Dahn, J. R.},
doi = {10.1149/1.1407994},
file = {:Users/matt/references/Lu, MacNeil, Dahn - 2001 - Layered cathode materials LiNi xLi (13-2x3)Mn (23-x3)O 2 for lithium-ion batteries.pdf:pdf},
issn = {10990062},
journal = {Electrochemical and Solid-State Letters},
number = {11},
pages = {191--194},
title = {{Layered cathode materials Li[Ni xLi (1/3-2x/3)Mn (2/3-x/3)]O 2 for lithium-ion batteries}},
volume = {4},
year = {2001}
}
@article{Rong2016a,
abstract = {The Nudged Elastic Band (NEB) is an established method for finding minimum-energy paths and energy barriers of ion migration in materials, but has been hampered in its general application by its significant computational expense when coupled with density functional theory $\backslash$n(DFT) calculations. Typically, an NEB calculation is initialized from a linear interpolation of successive intermediate structures (also known as images) between known initial and final states. However, the linear interpolation introduces two problems: (1) slow convergence of the calculation, particularly in cases where the final path exhibits notable curvature; (2) divergence of the NEB calculations if any intermediate image comes too close to a non-diffusing species, causing instabilities in the ensuing calculation. In this work, we propose a new scheme to accelerate NEB calculations through an improved path initialization and associated energy estimation workflow. We demonstrate that for cation migration in an ionic framework, initializing the diffusion path as the minimum energy path through a static potential built upon the DFT $\backslash$ncharge density reproduces the true NEB path within a 0.2 {\AA} deviation and yields up to a 25{\%} improvement in typical NEB runtimes. Furthermore, we find that the locally relaxed energy barrier derived from this initialization yields a good approximation of the NEB barrier, with errors within 20 meV of the true NEB value, while reducing computational expense by up to a factor of 5. Finally, and of critical importance for the automation of migration path calculations in high-throughput studies, we find that the new approach significantly enhances the stability of the calculation by avoiding unphysical image initialization. Our algorithm promises to enable efficient calculations of diffusion pathways, resolving a long-standing obstacle to the computational screening of intercalation compounds for Li-ion and multivalent batteries.},
author = {Rong, Ziqin and Kitchaev, Daniil and Canepa, Pieremanuele and Huang, Wenxuan and Ceder, Gerbrand},
doi = {10.1063/1.4960790},
file = {:Users/matt/references/Rong et al. - 2016 - An efficient algorithm for finding the minimum energy path for cation migration in ionic materials.pdf:pdf},
isbn = {0021-9606, 1089-7690},
issn = {00219606},
journal = {Journal of Chemical Physics},
number = {7},
title = {{An efficient algorithm for finding the minimum energy path for cation migration in ionic materials}},
url = {http://dx.doi.org/10.1063/1.4960790},
volume = {145},
year = {2016}
}
@article{Scrosati2011,
abstract = {A critical overview of the latest developments in the lithium ion batteries technology is reported. We first describe the evolution in the electrolyte area with particular attention to ionic liquids, discussing the expected application of these room temperature molten salts and listing the issues that still prevent their practical implementation. The attention is then focused on the electrode materials presently considered the most promising for enhancing the energy density of the batteries. At the anode side a discussion is provided on the status of development of high capacity tin and silicon lithium alloys. We show that the morphology that is the most likely to ensure commercial exploitation of these alloy electrodes is that involving carbon-based nanocomposites. We finally touch on super-high-capacity batteries, discussing the key cases of lithium-sulfur and lithium-air and attempting to forecast their chances to eventually reach the status of practically appealing energy storage systems. We conclude with a brief reflection on the amount of lithium reserves in view of its large use in the case of global conversion from gasoline-powered cars to hybrid and electric cars.},
author = {Scrosati, Bruno and Hassoun, Jusef and Sun, Yang-Kook},
doi = {10.1039/c1ee01388b},
file = {:Users/matt/references/Scrosati, Hassoun, Sun - 2011 - Lithium-ion batteries. A look into the future.pdf:pdf},
isbn = {1754-5692},
issn = {1754-5692},
journal = {Energy {\&} Environmental Science},
number = {9},
pages = {3287},
pmid = {17602732},
title = {{Lithium-ion batteries. A look into the future}},
url = {http://xlink.rsc.org/?DOI=c1ee01388b},
volume = {4},
year = {2011}
}
@article{Islam2005,
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 material.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{Tarascon1991,
abstract = {Theelectrochemical properties of LiMn2O4 and LiMyMn2–yO4 (M = Ti, Ge, Fe, Zn, or Ni) were studied for differentconditionsof sample preparation and different degrees of cation substitution (y).In the voltage range 3.5–4.5 V, cells of eitherspinel LiMn2O4or -MnO2 (made by leaching the Li from LiMn2O4) reversiblyinsert 0.4 Li per Mn at an average voltage of4.1V, leading to an energy density of 480 Wh/kg ofcathode. Cells cycled 50 times lost less than 10{\%} oftheir initial capacity,suggesting that this material could be used insteadof LiCoO2 or LiNiO2 as the cathode in the newgeneration of "rockingchair batteries." Replacing Mn with cations of valence2 (Ni, Zn) or 3 (Fe) reduces the amount ofMn+3 and correspondinglyreduces the capacity of the cells at 4.1V, but does not affect their cycling performance. {\textcopyright}1991 The Electrochemical Society, Inc.},
author = {Tarascon, J. M. and Wang, E. and Shokoohi, F. K. and McKinnon, W. R. and Colson, S.},
doi = {10.1149/1.2085330},
file = {:Users/matt/references/Tarascon et al. - 1991 - The Spinel Phase of LiMn2O4 as a Cathode in Secondary Lithium Cells.pdf:pdf},
issn = {19457111},
journal = {Journal of the Electrochemical Society},
number = {10},
pages = {2859--2864},
title = {{The Spinel Phase of LiMn2O4 as a Cathode in Secondary Lithium Cells}},
volume = {138},
year = {1991}
}
@article{Richards2016,
abstract = {{\textcopyright} 2015 American Chemical Society. Development of high conductivity solid-state electrolytes for lithium ion batteries has proceeded rapidly in recent years, but incorporating these new materials into high-performing batteries has proven difficult. Interfacial resistance is now the limiting factor in many systems, but the exact mechanisms of this resistance have not been fully explained - in part because experimental evaluation of the interface can be very difficult. In this work, we develop a computational methodology to examine the thermodynamics of formation of resistive interfacial phases. The predicted interfacial phase formation is well correlated with experimental interfacial observations and battery performance. We calculate that thiophosphate electrolytes have especially high reactivity with high voltage cathodes and a narrow electrochemical stability window. We also find that a number of known electrolytes are not inherently stable but react in situ with the electrode to form passivating but ionically conducting barrier layers. As a reference for experimentalists, we tabulate the stability and expected decomposition products for a wide range of elec trolyte, coating, and electrode materials including a number of high-performing combinations that have not yet been attempted experimentally.},
author = {Richards, William D. and Miara, Lincoln J. and Wang, Yan and Kim, Jae Chul and Ceder, Gerbrand},
doi = {10.1021/acs.chemmater.5b04082},
file = {:Users/matt/references/Richards et al. - 2016 - Interface Stability in Solid-State Batteries.pdf:pdf},
issn = {15205002},
journal = {Chemistry of Materials},
number = {1},
pages = {266--273},
title = {{Interface Stability in Solid-State Batteries}},
volume = {28},
year = {2016}
}
@article{Ornek2017,
abstract = {{\textcopyright} 2017 The American Ceramic Society Excellent core-shell morphology and nanoscale high-voltage LiNiPO 4 @C cathode materials have been synthesized by a low-level and long-time microwave and solvothermal synthesis methodology. The effects of the changing physicochemical parameters on the crystal-quality and electrochemical properties of the products have been evaluated in relation to the cycling stability. X-ray diffraction analysis shows that it is possible to synthesize phase-pure LiNiPO 4 material when the reaction parameters are carefully elaborated. High-resolution transmission electron microscopy analysis reveals a core-shell morphology with a coating thickness of 6-8 nm for 30 minutes at 180°C solvothermal temperature and time-spread microwave energy. This mentioned cathode material exhibits the best electrochemical properties, achieving a discharge capacity of 157 mAh{\textperiodcentered}g −1 at a 0.l C current rate, and shows a remarkable 81{\%} capacity retention at the end of the 80th cycle.},
author = {{\"{O}}rnek, Ahmet},
doi = {10.1111/jace.15111},
file = {:Users/matt/references/{\"{O}}rnek - 2017 - Optimization of dielectric heating parameters in the production of high-voltage LiNiPO4-core and carbon-shell ceramics.pdf:pdf},
issn = {15512916},
journal = {Journal of the American Ceramic Society},
keywords = {Li-ion batteries,cathode material,electrochemical characterization,lithium nickel phosphate,microwave {\&} solvothermal synthesis},
number = {12},
pages = {5668--5680},
title = {{Optimization of dielectric heating parameters in the production of high-voltage LiNiPO4-core and carbon-shell ceramics}},
volume = {100},
year = {2017}
}
@article{Janek2016,
abstract = {Solid-state batteries have recently attracted great interest as potentially safe and stable high-energy storage systems. However, key issues remain unsolved, hindering full-scale commercialization.},
author = {Janek, J{\"{u}}rgen and Zeier, Wolfgang G.},
doi = {10.1038/nenergy.2016.141},
file = {:Users/matt/references/Janek, Zeier - 2016 - A solid future for battery development.pdf:pdf},
issn = {20587546},
journal = {Nature Energy},
number = {9},
pages = {1--4},
publisher = {Macmillan Publishers Limited},
title = {{A solid future for battery development}},
url = {http://dx.doi.org/10.1038/nenergy.2016.141},
volume = {1},
year = {2016}
}
@article{Blomgren2017,
abstract = {This year, the battery industry celebrates the 25th anniversary of the introduction of the lithium ion rechargeable battery by Sony Corporation. The discovery of the system dates back to earlier work by Asahi Kasei in Japan, which used a combination of lower temperature carbons for the negative electrode to prevent solvent degradation and lithium cobalt dioxide modified somewhat from Goodenough's earlier work. The development by Sony was carried out within a few years by bringing together technology in film coating from their magnetic tape division and electrochemical technology from their battery division. The past 25 years has shown rapid growth in the sales and in the benefits of lithium ion in comparison to all the earlier rechargeable battery systems. Recent work on new materials shows that there is a good likelihood that the lithium ion battery will continue to improve in cost, energy, safety and power capability and will be a formidable competitor for some years to come.},
author = {Blomgren, George E.},
doi = {10.1149/2.0251701jes},
file = {:Users/matt/references/Blomgren - 2017 - The Development and Future of Lithium Ion Batteries.pdf:pdf;:Users/matt/references/Blomgren - 2017 - The Development and Future of Lithium Ion Batteries(2).pdf:pdf},
isbn = {0013-4651 1945-7111},
issn = {0013-4651},
journal = {Journal of The Electrochemical Society},
number = {1},
pages = {A5019--A5025},
title = {{The Development and Future of Lithium Ion Batteries}},
url = {http://jes.ecsdl.org/lookup/doi/10.1149/2.0251701jes},
volume = {164},
year = {2017}
}
@article{Capelle2002,
abstract = {This paper is the outgrowth of lectures the author gave at the Physics Institute and the Chemistry Institute of the University of Sao Paulo at Sao Carlos, Brazil, and at the VIII'th Summer School on Electronic Structure of the Brazilian Physical Society. It is an attempt to introduce density-functional theory (DFT) in a language accessible for students entering the field or researchers from other fields. It is not meant to be a scholarly review of DFT, but rather an informal guide to its conceptual basis and some recent developments and advances. The Hohenberg-Kohn theorem and the Kohn-Sham equations are discussed in some detail. Approximate density functionals, selected aspects of applications of DFT, and a variety of extensions of standard DFT are also discussed, albeit in less detail. Throughout it is attempted to provide a balanced treatment of aspects that are relevant for chemistry and aspects relevant for physics, but with a strong bias towards conceptual foundations. The paper is intended to be read before (or in parallel with) one of the many excellent more technical reviews available in the literature.},
archivePrefix = {arXiv},
arxivId = {cond-mat/0211443},
author = {Capelle, Klaus},
doi = {10.1590/S0103-97332006000700035},
eprint = {0211443},
file = {:Users/matt/references/Capelle - 2002 - A bird's-eye view of density-functional theory.pdf:pdf},
isbn = {0103-9733 UL - http://www.scielo.br/scielo.php?script=sci{\_}arttext{\&}pid=S0103-97332006000700035{\&}nrm=iso},
issn = {0103-9733},
keywords = {density-functional theory,electron cor-,electronic-structure theory,local-density approximation,many-body theory,relation},
primaryClass = {cond-mat},
title = {{A bird's-eye view of density-functional theory}},
url = {http://arxiv.org/abs/cond-mat/0211443},
year = {2002}
}
@article{Mauger2017,
abstract = {The goal of this critical review is to explain why the safety problem raised by the lithium batteries must be considered. The performance of the batteries with different chemistries is compared and analyzed, with emphasis on the safety aspects, in addition to the electrochemical properties of the cells. Problems encountered with cathode materials (layered compounds, spinel and olivine), anode materials (graphite and lithium titanate), electrolytes, lithium salts, and separators are pointed out. In this critical review, we also discuss the place of the lithium batteries in the context of sustainable energies (electric vehicles, smart grid).},
author = {Mauger, A. and Julien, C. M.},
doi = {10.1007/s11581-017-2177-8},
file = {:Users/matt/references/Mauger, Julien - 2017 - Critical review on lithium-ion batteries are they safe Sustainable.pdf:pdf},
issn = {18620760},
journal = {Ionics},
keywords = {Anode materials,Cathode materials,Electric vehicles,Lithium-ion batteries,Safety aspects,Smart grid},
number = {8},
pages = {1933--1947},
publisher = {Ionics},
title = {{Critical review on lithium-ion batteries: are they safe? Sustainable?}},
volume = {23},
year = {2017}
}
@article{Tealdi2016,
abstract = { Olivine-type phosphates LiFePO 4 and NaFePO 4 are among the most widely studied cathode materials for rechargeable batteries. Here we show that tensile strain applied perpendicularly to the alkali-ion migration channels will improve their intercalation properties.  Olivine-type phosphates LiFePO 4 and NaFePO 4 are among the most widely studied cathode materials for rechargeable batteries. To improve their rate behaviour for future electronic and vehicle applications, it is vital that the Li + and Na + conductivities be enhanced. In this study, atomistic simulation methods (including molecular dynamics) are used to investigate the effect of lattice strain on ion transport and defect formation in olivine-type LiFePO 4 and NaFePO 4 , as these properties are directly related to their intercalation behaviour. The results suggest that lattice strain can have a remarkable effect on the rate performance of cathode materials, with a major increase in the ionic conductivity and decrease in blocking defects at room temperature. Such understanding is important for the future optimization of high-rate cathodes for rechargeable batteries, and is relevant to the growing interest in developing thin film solid-state batteries. },
author = {Tealdi, Cristina and Heath, Jennifer and Islam, M. Saiful},
doi = {10.1039/c5ta09418f},
file = {:Users/matt/references/Tealdi, Heath, Islam - 2016 - Feeling the strain Enhancing ionic transport in olivine phosphate cathodes for Li- and Na-ion batteries th.pdf:pdf},
issn = {20507496},
journal = {Journal of Materials Chemistry A},
number = {18},
pages = {6998--7004},
publisher = {Royal Society of Chemistry},
title = {{Feeling the strain: Enhancing ionic transport in olivine phosphate cathodes for Li- and Na-ion batteries through strain effects}},
volume = {4},
year = {2016}
}
@article{Mancini2016,
author = {Mancini, Marilena and Axmann, Peter and Gabrielli, Giulio and Kinyanjui, Michael and Kaiser, Ute and Wohlfahrt-Mehrens, Margret},
doi = {10.1002/cssc.201600365},
file = {:Users/matt/references/Mancini et al. - 2016 - A High-Voltage and High-Capacity Li1x Ni0.5 Mn1.5 O4 Cathode Material From Synthesis to Full Lithium-Ion Cells.pdf:pdf},
isbn = {18645631},
issn = {1864564X},
journal = {ChemSusChem},
keywords = {electrochemistry,energy transfer,lithium-ion battery,manganese,synthesis design},
number = {14},
pages = {1843--1849},
title = {{A High-Voltage and High-Capacity Li1+x Ni0.5 Mn1.5 O4 Cathode Material: From Synthesis to Full Lithium-Ion Cells}},
volume = {9},
year = {2016}
}
@article{Palacin2009,
abstract = {The constant increase in global energy demand, together with the awareness of the finite supply of fossil fuels, has brought about an imperious need to take advantage of renewable energy sources. At the same time, concern over CO(2) emissions and future rises in the cost of gasoline has boosted technological efforts to make hybrid and electric vehicles available to the general public. Energy storage is a vital issue to be addressed within this scenario, and batteries are certainly a key player. In this tutorial review, the most recent and significant scientific advances in the field of rechargeable batteries, whose performance is dependent on their underlying chemistry, are covered. In view of its utmost current significance and future prospects, special emphasis is given to progress in lithium-based technologies.},
author = {Palac{\'{i}}n, M. Rosa},
doi = {10.1039/b820555h},
file = {:Users/matt/references/Palac{\'{i}}n - 2009 - Recent advances in rechargeable battery materials A chemist's perspective(2).pdf:pdf},
isbn = {0306-0012},
issn = {14604744},
journal = {Chemical Society Reviews},
number = {9},
pages = {2565--2575},
pmid = {19690737},
title = {{Recent advances in rechargeable battery materials: A chemist's perspective}},
url = {http://xlink.rsc.org/?DOI=b820555h},
volume = {38},
year = {2009}
}
@article{Toni2009a,
abstract = {Approximate Bayesian computation methods can be used to evaluate posterior distributions without having to calculate likelihoods. In this paper we discuss and apply an approximate Bayesian computation (ABC) method based on sequential Monte Carlo (SMC) to estimate parameters of dynamical models. We show that ABC SMC gives information about the inferability of parameters and model sensitivity to changes in parameters, and tends to perform better than other ABC approaches. The algorithm is applied to several well known biological systems, for which parameters and their credible intervals are inferred. Moreover, we develop ABC SMC as a tool for model selection; given a range of different mathematical descriptions, ABC SMC is able to choose the best model using the standard Bayesian model selection apparatus.},
author = {Toni, Tina and Welch, David and Strelkowa, Natalja and Ipsen, Andreas and Stumpf, Michael P.H.},
doi = {10.1098/rsif.2008.0172},
file = {:Users/matt/references/Toni et al. - 2009 - Approximate Bayesian computation scheme for parameter inference and model selection in dynamical systems.pdf:pdf},
issn = {17425662},
journal = {Journal of the Royal Society Interface},
keywords = {Bayesian model selection,Dynamical systems,Parameter estimation,Sequential Monte Carlo,Sequential importance sampling,Sloppy parameters},
number = {31},
pages = {187--202},
title = {{Approximate Bayesian computation scheme for parameter inference and model selection in dynamical systems}},
volume = {6},
year = {2009}
}

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