Anion doping in LiCoO2 cathode materials for Li-ion batteries: a first-principles study

被引：7
|
作者：
Li, Bingyan [1 ]
Liu, Wenhua [1 ]
Zhu, Juxia [1 ]
Zhou, Qinghua [1 ]
Lv, Lu [1 ]
Li, Huili [2 ]
Hu, Wei [3 ]
机构：
[1] Jiangxi Univ Technol, Nanchang 330098, Jiangxi, Peoples R China
[2] Jiangxi Univ Chinese Med, Nanchang 330004, Jiangxi, Peoples R China
[3] Yuzhang Normal Univ, Nanchang 330103, Jiangxi, Peoples R China
来源：
JOURNAL OF SOLID STATE ELECTROCHEMISTRY | 2022年 / 26卷 / 12期
关键词：
First-principles; Anion doping; Electronic structure; Li-ion batteries; HIGH-VOLTAGE;
D O I：
10.1007/s10008-022-05285-w
中图分类号：
O646 [电化学、电解、磁化学];
学科分类号：
081704 ;
摘要：
In this work, anion (F, Cl, and S)-doped LiCoO2 cathode materials were systematically investigated by using first-principles calculations. The results show that F doping can improve the electronic conductivity and stability. Cl doping is beneficial to improve the diffusion of Li-ions and electronic conductivity, but it is detrimental to the stability. S doping can enhance the diffusion of Li-ions and electronic conductivity. However, the intercalation potential of the anion-doped cathode decreases, as the density of states shifts towards the Fermi level. These results provide a theoretical basis for the study of anion-doped LiCoO2.
引用
收藏
页码：2743 / 2748
页数：6
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