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• W2794727265 endingPage "044805" @default.
• W2794727265 startingPage "044805" @default.
• W2794727265 abstract "We study the cathode properties of Li2MTiO4 (M = V, Cr, Mn, Fe, Co, and Ni) for Li-ion batteries by performing first-principles calculations. Formation energies and voltages for Li2−xMTiO4 (0 ≤ x ≤ 2) models with rock-salt-based structures considering several Li concentrations (2 − x) are calculated. Two dominant charge/discharge reaction mechanisms associated with redox reactions of M and O are found mainly in the ranges of lower and higher x, respectively. In the higher-x region, the O redox reactions can destabilize atomic structures, because the electron removal from O-p states produces high peaks at the fermi level in the density of states. The structural stability of O using the models with O deficiency is calculated, and the result shows that O can dissociate much more easily than Li in the higher-x region. The critical Li concentration at which the vacancy formation energy of O becomes lower than that of Li is estimated, and the critical x value decreases with increasing number of 3d electrons as M changes from V to Ni. The calculated voltages of Li2MTiO4 with O deficiency are lower than those without O deficiency, showing that the O dissociation degrades battery performances. Our systematic study for the series of M predicts that Li2CrTiO4 may be the best cathode material considering its cathode properties of high voltage and stability against O dissociation." @default.
• W2794727265 created "2018-04-06" @default.
• W2794727265 creator A5012831474 @default.
• W2794727265 creator A5049218376 @default.
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• W2794727265 date "2018-04-15" @default.
• W2794727265 modified "2023-10-13" @default.
• W2794727265 title "First-Principles Study on Cathode Properties of Li₂<i>M</i>TiO₄ (<i>M</i> = V, Cr, Mn, Fe, Co, and Ni) with Oxygen Deficiency for Li-Ion Batteries" @default.
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• W2794727265 doi "https://doi.org/10.7566/jpsj.87.044805" @default.
• W2794727265 hasPublicationYear "2018" @default.
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