User menu

Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study

Bibliographic reference Jain, Anubhav ; Hautier, Geoffroy ; Ong, Shyue Ping ; Dacek, Stephen ; Ceder, Gerbrand. Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study. In: Physical Chemistry Chemical Physics, Vol. 17, no.8, p. 5942-5953 (2015)
Permanent URL http://hdl.handle.net/2078.1/156710
  1. Wang Qingsong, Ping Ping, Zhao Xuejuan, Chu Guanquan, Sun Jinhua, Chen Chunhua, Thermal runaway caused fire and explosion of lithium ion battery, 10.1016/j.jpowsour.2012.02.038
  2. National Transportation Safety Board, NTSB Interim Factual Report DCA13IA037, 2013
  3. Doughty D. H., Roth E. P., A General Discussion of Li Ion Battery Safety, 10.1149/2.f03122if
  4. Ross Philip E., Boeing's battery blues [News], 10.1109/mspec.2013.6471040
  5. Bandhauer Todd M., Garimella Srinivas, Fuller Thomas F., A Critical Review of Thermal Issues in Lithium-Ion Batteries, 10.1149/1.3515880
  6. Spotnitz R., Franklin J., Abuse behavior of high-power, lithium-ion cells, 10.1016/s0378-7753(02)00488-3
  7. Fergus Jeffrey W., Recent developments in cathode materials for lithium ion batteries, 10.1016/j.jpowsour.2009.08.089
  8. Ellis Brian L., Lee Kyu Tae, Nazar Linda F., Positive Electrode Materials for Li-Ion and Li-Batteries†, 10.1021/cm902696j
  9. 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
  10. Padhi A. K., Phospho-olivines as Positive-Electrode Materials for Rechargeable Lithium Batteries, 10.1149/1.1837571
  11. Islam M. Saiful, Dominko Robert, Masquelier Christian, Sirisopanaporn Chutchamon, Armstrong A. Robert, Bruce Peter G., Silicate cathodes for lithium batteries: alternatives to phosphates?, 10.1039/c1jm10312a
  12. Aravindan V, Karthikeyan K, Lee J W, Madhavi S, Lee Y S, Synthesis and improved electrochemical properties of Li2MnSiO4cathodes, 10.1088/0022-3727/44/15/152001
  13. Huang H., Faulkner T., Barker J., Saidi M.Y., Lithium metal phosphates, power and automotive applications, 10.1016/j.jpowsour.2008.08.024
  14. 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
  15. Chen Guoying, Richardson Thomas J., Thermal instability of Olivine-type LiMnPO4 cathodes, 10.1016/j.jpowsour.2009.08.046
  16. Takahashi M, Reaction behavior of LiFePO4 as a cathode material for rechargeable lithium batteries, 10.1016/s0167-2738(02)00064-4
  17. Bramnik Natalia N., Nikolowski Kristian, Trots Dmytro M., Ehrenberg Helmut, Thermal Stability of LiCoPO[sub 4] Cathodes, 10.1149/1.2894902
  18. Godshall N. A., Relationships among Electrochemical, Thermodynamic, and Oxygen Potential Quantities in Lithium-Transition Metal-Oxygen Molten Salt Cells, 10.1149/1.2115624
  19. Huggins R. A., Do You Really Want an Unsafe Battery?, 10.1149/2.001305jes
  20. 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
  21. Ceder G., Chiang Y.-M., Sadoway D. R., Aydinol M. K., Jang Y.-I., Huang B., 10.1038/33647
  22. 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
  23. Ping Ong Shyue, Wang Lei, Kang Byoungwoo, Ceder Gerbrand, Li−Fe−P−O2Phase Diagram from First Principles Calculations, 10.1021/cm702327g
  24. Wang L., Maxisch T., Ceder G., A First-Principles Approach to Studying the Thermal Stability of Oxide Cathode Materials, 10.1021/cm0620943
  25. Zhou, Phys. Rev. B: Condens. Matter Mater. Phys., 70, 1 (2004)
  26. 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
  27. Jain Anubhav, Hautier Geoffroy, Moore Charles J., Ping Ong Shyue, Fischer Christopher C., Mueller Tim, Persson Kristin A., Ceder Gerbrand, A high-throughput infrastructure for density functional theory calculations, 10.1016/j.commatsci.2011.02.023
  28. Jain Anubhav, Ong Shyue Ping, Hautier Geoffroy, Chen Wei, Richards William Davidson, Dacek Stephen, Cholia Shreyas, Gunter Dan, Skinner David, Ceder Gerbrand, Persson Kristin A., Commentary: The Materials Project: A materials genome approach to accelerating materials innovation, 10.1063/1.4812323
  29. Hautier Geoffroy, Jain Anubhav, Ong Shyue Ping, Kang Byoungwoo, Moore Charles, Doe Robert, Ceder Gerbrand, Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughputab InitioCalculations, 10.1021/cm200949v
  30. Bergerhoff G., Hundt R., Sievers R., Brown I. D., The inorganic crystal structure data base, 10.1021/ci00038a003
  31. 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
  32. Hautier Geoffroy, Fischer Chris, Ehrlacher Virginie, Jain Anubhav, Ceder Gerbrand, Data Mined Ionic Substitutions for the Discovery of New Compounds, 10.1021/ic102031h
  33. Kresse G., Furthmüller J., Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set, 10.1103/physrevb.54.11169
  34. Kresse G., Furthmüller J., Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, 10.1016/0927-0256(96)00008-0
  35. Hafner J., Materials simulations using VASP—a quantum perspective to materials science, 10.1016/j.cpc.2007.02.045
  36. Perdew John P., Ernzerhof Matthias, Burke Kieron, Rationale for mixing exact exchange with density functional approximations, 10.1063/1.472933
  37. Perdew John P., Burke Kieron, Ernzerhof Matthias, Generalized Gradient Approximation Made Simple, 10.1103/physrevlett.77.3865
  38. 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
  39. Wang Lei, Maxisch Thomas, Ceder Gerbrand, Oxidation energies of transition metal oxides within theGGA+Uframework, 10.1103/physrevb.73.195107
  40. Jain Anubhav, Hautier Geoffroy, Ong Shyue Ping, Moore Charles J., Fischer Christopher C., Persson Kristin A., Ceder Gerbrand, Formation enthalpies by mixing GGA and GGA+Ucalculations, 10.1103/physrevb.84.045115
  41. Curtarolo Stefano, Setyawan Wahyu, Hart Gus L.W., Jahnatek Michal, Chepulskii Roman V., Taylor Richard H., Wang Shidong, Xue Junkai, Yang Kesong, Levy Ohad, Mehl Michael J., Stokes Harold T., Demchenko Denis O., Morgan Dane, AFLOW: An automatic framework for high-throughput materials discovery, 10.1016/j.commatsci.2012.02.005
  42. Ewald P. P., Die Berechnung optischer und elektrostatischer Gitterpotentiale, 10.1002/andp.19213690304
  43. Hart Gus L. W., Forcade Rodney W., Algorithm for generating derivative structures, 10.1103/physrevb.77.224115
  44. O. Kubaschewski , C.Alcock and P.Spencer, Materials Thermochemistry, Pergamom Press, Oxford, 6th edn, 1993
  45. P. J. Linstrom and W. G.Mallard, NIST Chemistry WebBook, NIST Standard Reference Database Number 69, 2013
  46. Hautier, Phys. Rev. B: Condens. Matter Mater. Phys., 75, 155208 (2011)
  47. Jain Anubhav, Hautier Geoffroy, Ong Shyue Ping, Moore Charles J., Fischer Christopher C., Persson Kristin A., Ceder Gerbrand, Formation enthalpies by mixing GGA and GGA+Ucalculations, 10.1103/physrevb.84.045115
  48. Ong Shyue Ping, Richards William Davidson, Jain Anubhav, Hautier Geoffroy, Kocher Michael, Cholia Shreyas, Gunter Dan, Chevrier Vincent L., Persson Kristin A., Ceder Gerbrand, Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis, 10.1016/j.commatsci.2012.10.028
  49. 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
  50. MacNeil D.D., Lu Zhonghua, Chen Zhaohui, Dahn J.R., A comparison of the electrode/electrolyte reaction at elevated temperatures for various Li-ion battery cathodes, 10.1016/s0378-7753(01)01013-8
  51. Yamada A., Chung S. C., Hinokuma K., Optimized LiFePO[sub 4] for Lithium Battery Cathodes, 10.1149/1.1348257
  52. Xiang H.F., Wang H., Chen C.H., Ge X.W., Guo S., Sun J.H., Hu W.Q., Thermal stability of LiPF6-based electrolyte and effect of contact with various delithiated cathodes of Li-ion batteries, 10.1016/j.jpowsour.2009.02.045
  53. Jouanneau S., MacNeil D. D., Lu Z., Beattie S. D., Murphy G., Dahn J. R., Morphology and Safety of Li[Ni[sub x]Co[sub 1−2x]Mn[sub x]]O[sub 2] (0≤x≤1/2), 10.1149/1.1602077
  54. Baba Y, Thermal stability of LixCoO2 cathode for lithium ion battery, 10.1016/s0167-2738(02)00067-x
  55. 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
  56. 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
  57. Veluchamy Angathevar, Doh Chil-Hoon, Kim Dong-Hun, Lee Jung-Hun, Shin Hye-Min, Jin Bong-Soo, Kim Hyun-Soo, Moon Seong-In, Thermal analysis of LixCoO2 cathode material of lithium ion battery, 10.1016/j.jpowsour.2008.07.090
  58. Choi Daiwon, Xiao Jie, Choi Young Joon, Hardy John S., Vijayakumar M., Bhuvaneswari M. S., Liu Jun, Xu Wu, Wang Wei, Yang Zhenguo, Graff Gordon L., Zhang Ji-Guang, Thermal stability and phase transformation of electrochemically charged/discharged LiMnPO4 cathode for Li-ion batteries, 10.1039/c1ee01501j
  59. Saı̈di M.Y, Barker J, Huang H, Swoyer J.L, Adamson G, Performance characteristics of lithium vanadium phosphate as a cathode material for lithium-ion batteries, 10.1016/s0378-7753(03)00245-3
  60. Muraliganth T., Stroukoff K. R., Manthiram A., Microwave-Solvothermal Synthesis of Nanostructured Li2MSiO4/C (M = Mn and Fe) Cathodes for Lithium-Ion Batteries, 10.1021/cm102058n
  61. Wang Qingsong, Sun Jinhua, Chen Chunhua, Thermal Stability of Delithiated LiMn[sub 2]O[sub 4] with Electrolyte for Lithium-Ion Batteries, 10.1149/1.2433698
  62. D. Wang , J.Xiao, W.Zu and J.-G.Zhang, International Meeting on Lithium Batteries, 2010
  63. D. Wang , J.Xiao, W.Zu and J.-G.Zhang, International Meeting on Lithium Batteries, 2010
  64. Okada Shigeto, Ueno Mizuki, Uebou Yasushi, Yamaki Jun-ichi, Fluoride phosphate Li2CoPO4F as a high-voltage cathode in Li-ion batteries, 10.1016/j.jpowsour.2005.03.149
  65. Tamaru Mao, Chung Sai Cheong, Shimizu Daisuke, Nishimura Shin-ichi, Yamada Atsuo, Pyrophosphate Chemistry toward Safe Rechargeable Batteries, 10.1021/cm4010739
  66. Bhaskar, RSC Adv., 3, 5909 (2013)
  67. Kim Jongsoon, Park Kyu-Young, Park Inchul, Yoo Jung-Keun, Hong Jihyun, Kang Kisuk, Thermal stability of Fe–Mn binary olivine cathodes for Li rechargeable batteries, 10.1039/c2jm30733b
  68. Hajiyani H R, Preiss U, Drautz R, Hammerschmidt T, High-throughput ab initio screening of binary solid solutions in olivine phosphates for Li-ion battery cathodes, 10.1088/0965-0393/21/7/074004
  69. Padhi A. K., Effect of Structure on the Fe[sup 3+]∕Fe[sup 2+] Redox Couple in Iron Phosphates, 10.1149/1.1837649
  70. Barpanda Prabeer, Liu Guandong, Ling Chris D., Tamaru Mao, Avdeev Maxim, Chung Sai-Cheong, Yamada Yuki, Yamada Atsuo, Na2FeP2O7: A Safe Cathode for Rechargeable Sodium-ion Batteries, 10.1021/cm401657c
  71. Zhang Lianqi, Takada Kazunori, Ohta Narumi, Osada Minoru, Sasaki Takayoshi, Synthesis and electrochemistry of new layered (1−x)LiVO2·xLi2TiO3 (0≤x≤0.6) electrode materials, 10.1016/j.jpowsour.2007.06.082
  72. Thackeray M.M., de Picciotto L.A., David W.I.F., Bruce P.G., Goodenough J.B., Structural refinement of delithiated LiVO2 by neutron diffraction, 10.1016/0022-4596(87)90365-3
  73. Ma X., Hautier G., Jain A., Doe R., Ceder G., Improved Capacity Retention for LiVO2 by Cr Substitution, 10.1149/2.046302jes
  74. Dong Y.Z., Zhao Y.M., Shi Z.D., An X.N., Fu P., Chen L., The structure and electrochemical performance of LiFeBO3 as a novel Li-battery cathode material, 10.1016/j.electacta.2007.09.050
  75. Nytén Anton, Abouimrane Ali, Armand Michel, Gustafsson Torbjörn, Thomas John O., Electrochemical performance of Li2FeSiO4 as a new Li-battery cathode material, 10.1016/j.elecom.2004.11.008
  76. Nanjundaswamy K, Synthesis, redox potential evaluation and electrochemical characteristics of NASICON-related-3D framework compounds, 10.1016/s0167-2738(96)00472-9
  77. Bodenez V., Dupont L., Laffont L., Armstrong A. R., Shaju K. M., Bruce P. G., Tarascon J.-M., The reaction of lithium with CuCr2S4—lithium intercalation and copper displacement/extrusion, 10.1039/b703895j
  78. Snyder Katharina, Raguž Branimir, Hoffbauer Wilfried, Glaum Robert, Ehrenberg Hartmut, Herklotz Markus, Lithium Copper(I) Orthophosphates Li3-xCuxPO4: Synthesis, Crystal Structures, and Electrochemical Properties : Lithium Copper(I) Orthophosphates Li3-xCuxPO4, 10.1002/zaac.201300606
  79. Hautier Geoffroy, Jain Anubhav, Mueller Tim, Moore Charles, Ong Shyue Ping, Ceder Gerbrand, Designing Multielectron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals, 10.1021/cm400199j
  80. Yi Jin, Wang Congxiao, Xia Yongyao, Comparison of thermal stability between micro- and nano-sized materials for lithium-ion batteries, 10.1016/j.elecom.2013.04.015
  81. Kuang Quan, Xu Jiantie, Zhao Yanming, Chen Xiaolong, Chen Liquan, Layered monodiphosphate Li9V3(P2O7)3(PO4)2: A novel cathode material for lithium-ion batteries, 10.1016/j.electacta.2010.11.051
  82. Jain Anubhav, Hautier Geoffroy, Moore Charles, Kang Byoungwoo, Lee Jinhyuk, Chen Hailong, Twu Nancy, Ceder Gerbrand, A Computational Investigation of Li9M3(P2O7)3(PO4)2 (M = V, Mo) as Cathodes for Li Ion Batteries, 10.1149/2.080205jes
  83. Gaubicher J., Wurm C., Goward G., Masquelier C., Nazar L., Rhombohedral Form of Li3V2(PO4)3as a Cathode in Li-Ion Batteries, 10.1021/cm000345g
  84. Mandal Braja K., Padhi Akshaya K., Shi Zhong, Chakraborty Sudipto, Filler Robert, Thermal runaway inhibitors for lithium battery electrolytes, 10.1016/j.jpowsour.2006.06.008
  85. Armand Michel, Endres Frank, MacFarlane Douglas R., Ohno Hiroyuki, Scrosati Bruno, Ionic-liquid materials for the electrochemical challenges of the future, 10.1038/nmat2448
  86. Chen Zonghai, Lee Dong-Ju, Sun Yang-Kook, Amine Khalil, Advanced cathode materials for lithium-ion batteries, 10.1557/mrs.2011.155