First-principles study on the electronic structure of LiCoO2 with intrinsic defects

被引：5

作者：

Hu, Wei ^{[1
]}

Chen, Yongzhong ^{[2
]}

Kou, Haiqun ^{[1
]}

Wang, Yuxiu ^{[1
]}

Wan, Haiqing ^{[1
]}

Li, Huili ^{[3
]}

机构：

[1] Yuzhang Normal Univ, Sch Ecol & Environm, Nanchang 330103, Jiangxi, Peoples R China

[2] Yuzhang Normal Univ, Acad Affairs Off, Nanchang 330103, Jiangxi, Peoples R China

[3] Jiangxi Univ Chinese Med, Sch Comp Sci, Nanchang 330004, Jiangxi, Peoples R China

来源：

IONICS | 2022年 / 28卷 / 07期

关键词：

First principles; LiCoO2; Defect chemistry; Electronic structure; TRANSITION-METAL OXIDES; CATHODE MATERIALS; ION BATTERIES; LITHIUM; CHEMISTRY; CHALLENGES; STATE;

D O I：

10.1007/s11581-022-04585-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The inevitable defect chemistry seriously affects the properties of the compounds under high-temperature synthesis conditions. Herein, the defect chemistry of layered lithium cobalt oxides (LiCoO2) is investigated based on the first-principles calculations. The results show that point defects have a great influence on the electronic structure of LiCoO2, thereby affecting the electrochemical properties. These findings provide some important information on the electronic structure of LiCoO2 with intrinsic defects, which is an indispensable complement to the experimental study and provides guidance for optimizing the electrochemical performance of LiCoO2.

引用

页码：3139 / 3143

页数：5

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