[15p-PB2-1~69] 1 Interdisciplinary Physics and Related Areas of Science and Technology (Poster)

[15p-PB2-37] Investigation of stable structure and effect of substitution atoms in 0.5Li₂MnO₃-0.5Li(Mn_10/24-xM_xNi_7/24Co_7/24)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.