Presentation Information
[15p-PB2-37]Investigation of stable structure and effect of substitution atoms in 0.5Li2MnO3-0.5Li(Mn10/24-xMxNi7/24Co7/24)O2 as cathode materials for Li secondary battery using first-principles calculation
〇JINGRAN LIU1, CHIAKI ISHIBASHI1, NAOTO KITAMURA1, YASUSHI IDEMOTO1 (1.TUS (GASE), Applied Chemistry)
Keywords:
first-principles calculations based on density functional theory (DFT)
Solid-solution cathode materials for lithium-ion batteries have attracted increasing attention for electric vehicle applications because of their high discharge capacity under high-voltage operation. In this study, first-principles calculations were performed to investigate the effects of Mn substitution in 0.5Li2MnO3-0.5Li(Mn10/24-xMxNi7/24Co7/24)O2 (M = Al, Ti, V, Cr, Nb). The results reveal that Al substitution reduces the distortion of MO6 octahedra in the transition metal layer, leading to structural stabilization, which is expected to contribute to improved cycle performance.