作者
Bin Ouyang, Nongnuch Artrith, Zhengyan Lun, Zinab Jadidi, Daniil A Kitchaev, Huiwen Ji, Alexander Urban, Gerbrand Ceder
发表日期
2020/3
期刊
Advanced Energy Materials
卷号
10
期号
10
页码范围
1903240
简介
Fluorine substitution is a critical enabler for improving the cycle life and energy density of disordered rocksalt (DRX) Li‐ion battery cathode materials which offer prospects for high energy density cathodes, without the reliance on limited mineral resources. Due to the strong Li–F interaction, fluorine also is expected to modify the short‐range cation order in these materials which is critical for Li‐ion transport. In this work, density functional theory and Monte Carlo simulations are combined to investigate the impact of Li–F short‐range ordering on the formation of Li percolation and diffusion in DRX materials. The modeling reveals that F substitution is always beneficial at sufficiently high concentrations and can, surprisingly, even facilitate percolation in compounds without Li excess, giving them the ability to incorporate more transition metal redox capacity and thereby higher energy density. It is found that for F levels …
引用总数
20202021202220232024819203910
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