Understanding Na+ ion diffusion in 1 T-MO2 (M = Mn, Fe, and Ni) via potential energy surface calculation

Yuanyuan Ge,Xiaodong Zhang,Sheqiang Han,Bo Zhou,Hui Zhang

Computational Materials Science（2023）

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摘要

•Diffusing potential energy surfaces gives a visual view of cooperative Jahn-Teller effect in the layered 1 T-MO2 (M = Mn, Fe, and Ni).•The substitutional doping of transition metal ions is an effective way to modulate the cooperative Jahn-Teller effect.

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关键词

Potential energy surfaces,Density functional theory,Cathode materials,Sodium ion batteries

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