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

被引：9

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

页码：2743 / 2748

页数：6

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