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Recharging lithium battery research with first-principles methods

Bibliographic reference Ceder, Gerbrand ; Hautier, Geoffroy ; Jain, Anubhav ; Ong, Shyue Ping. Recharging lithium battery research with first-principles methods. In: MRS Bulletin, Vol. 36, p. 185-191 (2011)
Permanent URL http://hdl.handle.net/2078.1/133822
  1. Aydinol M. K., Kohan A. F., Ceder G., Cho K., Joannopoulos J., Ab initiostudy of lithium intercalation in metal oxides and metal dichalcogenides, 10.1103/physrevb.56.1354
  2. Zhou F., Cococcioni M., Marianetti C. A., Morgan D., Ceder G., First-principles prediction of redox potentials in transition-metal compounds withLDA+U, 10.1103/physrevb.70.235121
  3. Dudarev S. L., Botton G. A., Savrasov S. Y., Humphreys C. J., Sutton A. P., Electron-energy-loss spectra and the structural stability of nickel oxide:  An LSDA+U study, 10.1103/physrevb.57.1505
  4. Heyd Jochen, Scuseria Gustavo E., Ernzerhof Matthias, Hybrid functionals based on a screened Coulomb potential, 10.1063/1.1564060
  5. Krukau Aliaksandr V., Vydrov Oleg A., Izmaylov Artur F., Scuseria Gustavo E., Influence of the exchange screening parameter on the performance of screened hybrid functionals, 10.1063/1.2404663
  6. Chevrier V. L., Ong S. P., Armiento R., Chan M. K. Y., Ceder G., Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds, 10.1103/physrevb.82.075122
  7. Kulik Heather J., Cococcioni Matteo, Scherlis Damian A., Marzari Nicola, Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent HubbardUApproach, 10.1103/physrevlett.97.103001
  8. Zhou F., Cococcioni M., Marianetti C. A., Morgan D., Ceder G., First-principles prediction of redox potentials in transition-metal compounds withLDA+U, 10.1103/physrevb.70.235121
  9. Wang, Phys. Rev. B, 73, 1 (2006)
  10. Zhou Fei, Cococcioni Matteo, Kang Kisuk, Ceder Gerbrand, The Li intercalation potential of LiMPO4 and LiMSiO4 olivines with M=Fe, Mn, Co, Ni, 10.1016/j.elecom.2004.09.007
  11. Wolfenstine J., Allen J., Ni3+/Ni2+ redox potential in LiNiPO4, 10.1016/j.jpowsour.2004.11.024
  12. Arroyo-de Dompablo M.E., Armand M., Tarascon J.M., Amador U., On-demand design of polyoxianionic cathode materials based on electronegativity correlations: An exploration of the Li2MSiO4 system (M=Fe, Mn, Co, Ni), 10.1016/j.elecom.2006.06.003
  13. Lyness Christopher, Delobel Bruno, Armstrong A. Robert, Bruce Peter G., The lithium intercalation compound Li2CoSiO4 and its behaviour as a positive electrode for lithium batteries, 10.1039/b711552k
  14. Bréger Julien, Meng Ying S., Hinuma Yoyo, Kumar Sundeep, Kang Kisuk, Shao-Horn Yang, Ceder Gerbrand, Grey Clare P., Effect of High Voltage on the Structure and Electrochemistry of LiNi0.5Mn0.5O2:  A Joint Experimental and Theoretical Study, 10.1021/cm060886r
  15. Morgan D., Ceder G., Saïdi, Barker J., Swoyer J., Huang H., Adamson G., Experimental and Computational Study of the Structure and Electrochemical Properties of LixM2(PO4)3Compounds with the Monoclinic and Rhombohedral Structure, 10.1021/cm020348o
  16. Yamada, Adv. Mater., 8501 (2010)
  17. Hwang B. J., Tsai Y. W., Carlier D., Ceder G., A Combined Computational/Experimental Study on LiNi1/3Co1/3Mn1/3O2, 10.1021/cm030299v
  18. Van der Ven Anton, First-Principles Evidence for Stage Ordering in Li[sub x]CoO[sub 2], 10.1149/1.1838610
  19. Bhattacharya Jishnu, Van der Ven Anton, Phase stability and nondilute Li diffusion in spinelLi1+xTi2O4, 10.1103/physrevb.81.104304
  20. Morgan D., Van der Ven A., Ceder G., Li Conductivity in Li[sub x]MPO[sub 4] (M = Mn, Fe, Co, Ni) Olivine Materials, 10.1149/1.1633511
  21. Van Der Ven, Mater. Sci., 3, 5 (2000)
  22. JÓNSSON HANNES, MILLS GREG, JACOBSEN KARSTEN W., Nudged elastic band method for finding minimum energy paths of transitions, 10.1142/9789812839664_0016
  23. Kang, Phys. Rev. B, 74, 1 (2006)
  24. Kang K., Electrodes with High Power and High Capacity for Rechargeable Lithium Batteries, 10.1126/science.1122152
  25. Levi M. D., Solid-State Electrochemical Kinetics of Li-Ion Intercalation into Li[sub 1−x]CoO[sub 2]: Simultaneous Application of Electroanalytical Techniques SSCV, PITT, and EIS, 10.1149/1.1391759
  26. Barker J., Pynenburg R., Koksbang R., Saidi M.Y., An electrochemical investigation into the lithium insertion properties of LixCoO2, 10.1016/0013-4686(96)00036-9
  27. McGraw Jeanne M, Bahn Christian S, Parilla Philip A, Perkins John D, Readey Dennis W, Ginley David S, Li ion diffusion measurements in V2O5 and Li(Co1−xAlx)O2 thin-film battery cathodes, 10.1016/s0013-4686(99)00203-0
  28. Fisher, J. Phys. Soc. Jpn., 79, 59 (2010)
  29. Toyoura Kazuaki, Koyama Yukinori, Kuwabara Akihide, Oba Fumiyasu, Tanaka Isao, First-principles approach to chemical diffusion of lithium atoms in a graphite intercalation compound, 10.1103/physrevb.78.214303
  30. Persson Kristin, Sethuraman Vijay A., Hardwick Laurence J., Hinuma Yoyo, Meng Ying Shirley, van der Ven Anton, Srinivasan Venkat, Kostecki Robert, Ceder Gerbrand, Lithium Diffusion in Graphitic Carbon, 10.1021/jz100188d
  31. Ma Xiaohua, Kang Byoungwoo, Ceder Gerbrand, High Rate Micron-Sized Ordered LiNi[sub 0.5]Mn[sub 1.5]O[sub 4], 10.1149/1.3439678
  32. Nakahara Kiyoshi, Nakajima Ryosuke, Matsushima Tomoko, Majima Hiroshi, Preparation of particulate Li4Ti5O12 having excellent characteristics as an electrode active material for power storage cells, 10.1016/s0378-7753(03)00169-1
  33. Malik Rahul, Burch Damian, Bazant Martin, Ceder Gerbrand, Particle Size Dependence of the Ionic Diffusivity, 10.1021/nl1023595
  34. Amin R., Maier J., Balaya P., Chen D.P., Lin C.T., Ionic and electronic transport in single crystalline LiFePO4 grown by optical floating zone technique, 10.1016/j.ssi.2008.01.079
  35. Amin Ruhul, Balaya Palani, Maier Joachim, Anisotropy of Electronic and Ionic Transport in LiFePO[sub 4] Single Crystals, 10.1149/1.2388240
  36. Ping Ong Shyue, Wang Lei, Kang Byoungwoo, Ceder Gerbrand, Li−Fe−P−O2Phase Diagram from First Principles Calculations, 10.1021/cm702327g
  37. Kang Byoungwoo, Ceder Gerbrand, Battery materials for ultrafast charging and discharging, 10.1038/nature07853
  38. Kayyar Archana, Qian Haijun, Luo Jian, Surface adsorption and disordering in LiFePO4 based battery cathodes, 10.1063/1.3270106
  39. Recham N., Chotard J-N., Dupont L., Delacourt C., Walker W., Armand M., Tarascon J-M., A 3.6 V lithium-based fluorosulphate insertion positive electrode for lithium-ion batteries, 10.1038/nmat2590
  40. Pereira N., Badway F., Wartelsky M., Gunn S., Amatucci G. G., Iron Oxyfluorides as High Capacity Cathode Materials for Lithium Batteries, 10.1149/1.3106132
  41. Marianetti C. A., Kotliar G., Ceder G., A first-order Mott transition in LixCoO2, 10.1038/nmat1178
  42. Ménétrier Michel, Saadoune Ismael, Levasseur Stéphane, Delmas Claude, The insulator-metal transition upon lithium deintercalation from LiCoO2: electronic properties and 7Li NMR study, 10.1039/a900016j
  43. Maxisch, Phys. Rev. B, 73, 1 (2006)
  44. Mishra, Phys. Rev. B, 59, 22 (1999)
  45. Arroyo-deDompablo M. E., Dominko R., Gallardo-Amores J. M., Dupont L., Mali G., Ehrenberg H., Jamnik J., Morán E., On the Energetic Stability and Electrochemistry of Li2MnSiO4Polymorphs, 10.1021/cm801036k
  46. Woodley Scott M., Catlow Richard, Crystal structure prediction from first principles, 10.1038/nmat2321
  47. Hautier Geoffroy, Fischer Christopher C., Jain Anubhav, Mueller Tim, Ceder Gerbrand, Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory, 10.1021/cm100795d
  48. Fischer Christopher C., Tibbetts Kevin J., Morgan Dane, Ceder Gerbrand, Predicting crystal structure by merging data mining with quantum mechanics, 10.1038/nmat1691
  49. Oganov Artem R., Glass Colin W., Crystal structure prediction using ab initio evolutionary techniques: Principles and applications, 10.1063/1.2210932
  50. Zhou, Phys. Rev. Lett., 97, 1 (2006)
  51. Malik Rahul, Zhou Fei, Ceder Gerbrand, Phase diagram and electrochemical properties of mixed olivines from first-principles calculations, 10.1103/physrevb.79.214201
  52. Delacourt Charles, Poizot Philippe, Tarascon Jean-Marie, Masquelier Christian, The existence of a temperature-driven solid solution in LixFePO4 for 0 ≤ x ≤ 1, 10.1038/nmat1335
  53. Dodd J. L., Yazami R., Fultz B., Phase Diagram of Li[sub x]FePO[sub 4], 10.1149/1.2164548
  54. Zhou, Phys. Rev. Lett., 97, 1 (2006)
  55. Cabana, Adv. Mater. (2010)
  56. Badway F., Pereira N., Cosandey F., Amatucci G. G., Carbon-Metal Fluoride Nanocomposites, 10.1149/1.1596162
  57. Doe Robert E., Persson Kristin A., Hautier Geoffroy, Ceder Gerbrand, First Principles Study of the Li–Bi–F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium, 10.1149/1.3117249
  58. Doe Robert E., Persson Kristin A., Meng Y. Shirley, Ceder Gerbrand, First-Principles Investigation of the Li−Fe−F Phase Diagram and Equilibrium and Nonequilibrium Conversion Reactions of Iron Fluorides with Lithium, 10.1021/cm801105p
  59. Chen Guoying, Richardson Thomas J., Thermal instability of Olivine-type LiMnPO4 cathodes, 10.1016/j.jpowsour.2009.08.046
  60. DAHN J, FULLER E, OBROVAC M, VONSACKEN U, Thermal stability of LixCoO2, LixNiO2 and λ-MnO2 and consequences for the safety of Li-ion cells, 10.1016/0167-2738(94)90415-4
  61. Padhi A. K., Phospho-olivines as Positive-Electrode Materials for Rechargeable Lithium Batteries, 10.1149/1.1837571
  62. Yamada Atsuo, Chung Sai-Cheong, Crystal Chemistry of the Olivine-Type Li(Mn[sub y]Fe[sub 1−y])PO[sub 4] and (Mn[sub y]Fe[sub 1−y])PO[sub 4] as Possible 4 V Cathode Materials for Lithium Batteries, 10.1149/1.1385377
  63. Martha S. K., Markovsky B., Grinblat J., Gofer Y., Haik O., Zinigrad E., Aurbach D., Drezen T., Wang D., Deghenghi G., Exnar I., LiMnPO[sub 4] as an Advanced Cathode Material for Rechargeable Lithium Batteries, 10.1149/1.3125765
  64. Wang L., Maxisch T., Ceder G., A First-Principles Approach to Studying the Thermal Stability of Oxide Cathode Materials, 10.1021/cm0620943
  65. Ong Shyue Ping, Jain Anubhav, Hautier Geoffroy, Kang Byoungwoo, Ceder Gerbrand, Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations, 10.1016/j.elecom.2010.01.010
  66. Kim Sung-Wook, Kim Jongsoon, Gwon Hyeokjo, Kang Kisuk, Phase Stability Study of Li[sub 1−x]MnPO[sub 4] (0≤x≤1) Cathode for Li Rechargeable Battery, 10.1149/1.3138705
  67. Xu Kang, Nonaqueous Liquid Electrolytes for Lithium-Based Rechargeable Batteries, 10.1021/cr030203g
  68. Xing Lidan, Li Weishan, Wang Chaoyang, Gu Fenglong, Xu Mengqing, Tan Chunlin, Yi Jin, Theoretical Investigations on Oxidative Stability of Solvents and Oxidative Decomposition Mechanism of Ethylene Carbonate for Lithium Ion Battery Use, 10.1021/jp9074064
  69. Tasaki Ken, Kanda Katsuya, Kobayashi Takao, Nakamura Shinichiro, Ue Makoto, Theoretical Studies on the Reductive Decompositions of Solvents and Additives for Lithium-Ion Batteries near Lithium Anodes, 10.1149/1.2354460
  70. Vollmer James M., Curtiss Larry A., Vissers Donald R., Amine Khalil, Reduction Mechanisms of Ethylene, Propylene, and Vinylethylene Carbonates, 10.1149/1.1633765
  71. Tasaki Ken, Solvent Decompositions and Physical Properties of Decomposition Compounds in Li-Ion Battery Electrolytes Studied by DFT Calculations and Molecular Dynamics Simulations, 10.1021/jp047240b
  72. Tomasi Jacopo, Mennucci Benedetta, Cammi Roberto, Quantum Mechanical Continuum Solvation Models, 10.1021/cr9904009
  73. Borodin Oleg, Smith Grant D., LiTFSI Structure and Transport in Ethylene Carbonate from Molecular Dynamics Simulations, 10.1021/jp056249q
  74. Borodin Oleg, Smith Grant D., Development of Many−Body Polarizable Force Fields for Li-Battery Components:  1. Ether, Alkane, and Carbonate-Based Solvents, 10.1021/jp055079e
  75. Johansson Patrik, Electronic structure calculations on lithium battery electrolyte salts, 10.1039/b612297c
  76. Ue Makoto, Murakami Akinori, Nakamura Shinichiro, Anodic Stability of Several Anions Examined by Ab Initio Molecular Orbital and Density Functional Theories, 10.1149/1.1517579
  77. Galiński Maciej, Lewandowski Andrzej, Stępniak Izabela, Ionic liquids as electrolytes, 10.1016/j.electacta.2006.03.016
  78. Garcia Béatrice, Lavallée Serge, Perron Gérald, Michot Christophe, Armand Michel, Room temperature molten salts as lithium battery electrolyte, 10.1016/j.electacta.2004.04.041
  79. Ong Shyue Ping, Ceder Gerbrand, Investigation of the Effect of Functional Group Substitutions on the Gas-Phase Electron Affinities and Ionization Energies of Room-Temperature Ionic Liquids Ions using Density Functional Theory, 10.1016/j.electacta.2010.01.091
  80. Izgorodina Ekaterina I., Bernard Uditha L., MacFarlane Douglas R., Ion-Pair Binding Energies of Ionic Liquids: Can DFT Compete with Ab Initio-Based Methods?, 10.1021/jp8107649
  81. Izgorodina Ekaterina I., Forsyth Maria, MacFarlane Douglas R., On the components of the dielectric constants of ionic liquids: ionic polarization?, 10.1039/b815835e
  82. Howlett, Z. Phys. Chem., 220, 1483 (2006)
  83. Borodin Oleg, Relation between Heat of Vaporization, Ion Transport, Molar Volume, and Cation−Anion Binding Energy for Ionic Liquids, 10.1021/jp9070357
  84. Gutowski Keith E., Holbrey John D., Rogers Robin D., Dixon David A., Prediction of the Formation and Stabilities of Energetic Salts and Ionic Liquids Based on ab Initio Electronic Structure Calculations, 10.1021/jp053985l
  85. Borodin Oleg, Smith Grant D., Structure and Dynamics ofN-Methyl-N-propylpyrrolidinium Bis(trifluoromethanesulfonyl)imide Ionic Liquid from Molecular Dynamics Simulations, 10.1021/jp061593o
  86. Borodin Oleg, Smith G. D., Geiculescu Olt, Creager Stephen E., Hallac Boutros, DesMarteau Darryl, Li+Transport in Lithium Sulfonylimide−Oligo(ethylene oxide) Ionic Liquids and Oligo(ethylene oxide) Doped with LiTFSI, 10.1021/jp0653104
  87. Borodin Oleg, Smith Grant D., Henderson Wesley, Li+Cation Environment, Transport, and Mechanical Properties of the LiTFSI DopedN-Methyl-N-alkylpyrrolidinium+TFSI-Ionic Liquids, 10.1021/jp061930t
  88. de Andrade Jones, Böes Elvis S., Stassen Hubert, Computational Study of Room Temperature Molten Salts Composed by 1-Alkyl-3-methylimidazolium CationsForce-Field Proposal and Validation, 10.1021/jp0216629
  89. Monteiro Marcelo J., Bazito Fernanda F. C., Siqueira Leonardo J. A., Ribeiro Mauro C. C., Torresi Roberto M., Transport Coefficients, Raman Spectroscopy, and Computer Simulation of Lithium Salt Solutions in an Ionic Liquid, 10.1021/jp077026y
  90. Wang R. L., Dahn J. R., Computational Estimates of Stability of Redox Shuttle Additives for Li-Ion Cells, 10.1149/1.2234563
  91. Wang R. L., Buhrmester Claudia, Dahn J. R., Calculations of Oxidation Potentials of Redox Shuttle Additives for Li-Ion Cells, 10.1149/1.2140613