Density Functional Theory Study of Li3VO4-δ

3rd International Symposium on Resource Exploration and Environmental Science

生态环境科学

Shi, Jianjian^1 ; Wang, Zhiguo^1

School of Electronic Science and Engineering, University of Electronic Science and Technology of China, Chengdu

610054, China^1

关键词: Anode material;    Anode material for lithium ion batteries;    Density functional theory studies;    Electron conductivity;    First-principles calculation;    Formation energies;    O vacancies;   

Others  :  https://iopscience.iop.org/article/10.1088/1755-1315/300/4/042001/pdf
DOI  :  10.1088/1755-1315/300/4/042001

学科分类：环境科学（综合）

来源: IOP

【 摘 要 】

The large intrinsic band gap of Li3VO4 hinders its potential application as anode material for lithium ion batteries. Here, we perform first-principles calculations to investigate structural relaxation, formation energy, surface energy and electronic structure. The O vacancy in the Li3VO4-(110) surface can enhance charge transfer and to improve the electron conductivity. This work indicates that Li3VO4-δ would be a potential anode material for batteries due to greater electron conductivity than the pristine Li3VO4.