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Thermodynamics of Lithium in TiO2(B) from First Principles

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Department of Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan 48109, United States
Cite this: Chem. Mater. 2012, 24, 9, 1568–1574
Publication Date (Web):April 11, 2012
Copyright © 2012 American Chemical Society

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    We use first-principles density functional theory (DFT) calculations combined with statistical mechanical techniques based on the cluster expansion method and Monte Carlo simulations to predict the lithium site occupancies, voltage curves, and phase diagram for TiO2(B), a candidate anode material for lithium ion batteries. We find that Li intercalation is thermodynamically favorable up to a Li/Ti ratio of 1.25, higher than the theoretical maximum usually assumed for TiO2. The calculated phase diagram at 300 K contains three first-order phase transformations corresponding to major changes in the favored intercalation sites at increasing Li concentrations. Calculations based on DFT predict the stability of a new Li site at high Li concentrations in TiO2(B) and the occurrence of a dramatic site-inversion as Li is added to the host.

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    Energies as calculated by GGA+U and hybrid DFT–Hartree-Fock for selected Li-vacancy configurations, crystallographic information files (CIF) of ground state configurations (PDF). This material is available free of charge via the Internet at

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    71. Xiaodong Yan, Zhihui Wang, Min He, Zhaohui Hou, Ting Xia, Gao Liu, Xiaobo Chen. TiO 2 Nanomaterials as Anode Materials for Lithium‐Ion Rechargeable Batteries. Energy Technology 2015, 3 (8) , 801-814.
    72. Marcus Fehse, Edgar Ventosa. Is TiO 2 (B) the Future of Titanium‐Based Battery Materials?. ChemPlusChem 2015, 80 (5) , 785-795.
    73. Jiayan Zhang, Jianxing Shen, Tailin Wang, Huayong Zhang, Changbao Wei, Kechang Zhang, Yuanzheng Yue. TiO 2 -B nanoribbons anchored with NiO nanosheets as hybrid anode materials for rechargeable lithium ion batteries. CrystEngComm 2015, 17 (7) , 1710-1715.
    74. Mahesh Datt Bhatt, Colm O'Dwyer. Recent progress in theoretical and computational investigations of Li-ion battery materials and electrolytes. Physical Chemistry Chemical Physics 2015, 17 (7) , 4799-4844.
    75. Donghee Chang, Hua Huo, Karen E. Johnston, Michel Ménétrier, Laure Monconduit, Clare P. Grey, Anton Van der Ven. Elucidating the origins of phase transformation hysteresis during electrochemical cycling of Li–Sb electrodes. Journal of Materials Chemistry A 2015, 3 (37) , 18928-18943.
    76. Steven G. Rinaldo, Kevin G. Gallagher, Brandon R. Long, Jason R. Croy, Martin Bettge, Daniel P. Abraham, Javier Bareño, Dennis W. Dees. Physical Theory of Voltage Fade in Lithium- and Manganese-Rich Transition Metal Oxides. Journal of The Electrochemical Society 2015, 162 (6) , A897-A904.
    77. Zichao Yan, Li Liu, Jinli Tan, Qian Zhou, Zhifeng Huang, Dongdong Xia, Hongbo Shu, Xiukang Yang, Xianyou Wang. One-pot synthesis of bicrystalline titanium dioxide spheres with a core–shell structure as anode materials for lithium and sodium ion batteries. Journal of Power Sources 2014, 269 , 37-45.
    78. Ladislav Kavan. Lithium insertion into TiO2 (anatase): electrochemistry, Raman spectroscopy, and isotope labeling. Journal of Solid State Electrochemistry 2014, 18 (8) , 2297-2306.
    79. Barbora Laskova, Marketa Zukalova, Arnost Zukal, Milan Bousa, Ladislav Kavan. Capacitive contribution to Li-storage in TiO2 (B) and TiO2 (anatase). Journal of Power Sources 2014, 246 , 103-109.
    80. M. Saiful Islam, Craig A. J. Fisher. Lithium and sodium battery cathode materials: computational insights into voltage, diffusion and nanostructural properties. Chem. Soc. Rev. 2014, 43 (1) , 185-204.
    81. Anton Van der Ven, Brian Puchala, Takeshi Nagase. Ti- and Zr-based metal-air batteries. Journal of Power Sources 2013, 242 , 400-404.
    82. Sergei Manzhos, Giacomo Giorgi. Bridging the Fields of Solar Cell and Battery Research to Develop High-Performance Anodes for Photoelectrochemical Cells and Metal Ion Batteries. Challenges 2013, 4 (1) , 116-135.
    83. Jesper Kristensen, Ilias Bilionis, Nicholas Zabaras. Relative entropy as model selection tool in cluster expansions. Physical Review B 2013, 87 (17)
    84. Chad W. Mason, Ivan Yeo, Kuppan Saravanan, Palani Balaya. Interconnected nanofibrous titanium dioxide bronze: an emerging lithium ion anode material for high rate performance. RSC Advances 2013, 3 (9) , 2935.
    85. Chen Ling, Fuminori Mizuno. Mechanistic study of the electrochemical extraction of K+ from KFeSO4F. Journal of Materials Chemistry A 2013, 1 (27) , 8000.
    86. Vinodkumar Etacheri, Yenting Kuo, Anton Van der Ven, Bart M. Bartlett. Mesoporous TiO2–B microflowers composed of (1 1̄ 0) facet-exposed nanosheets for fast reversible lithium-ion storage. Journal of Materials Chemistry A 2013, 1 (39) , 12028.
    87. Benjamin J. Morgan, Paul A. Madden. Lithium intercalation into TiO 2 (B): A comparison of LDA, GGA, and GGA+ U density functional calculations. Physical Review B 2012, 86 (3)

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