成都大学学报（自然科学版）2024，Vol.43Issue(2)：188-195,8.DOI:10.3969/j.issn.1004-5422.2024.02.011
基于缺陷型CrSO锂离子电池阳极材料的模拟研究
Simulation Study on CrSO Monolayer Materials with Anode Defects in Lithium-Ion Batteries
陈治江 1陈余涛 1葛美伶1
作者信息
- 1. 成都大学机械工程学院,四川 成都 610106
- 折叠
摘要
Abstract
Based on the first-principle research approach,the lithium-ion batteries performance of Janus-type CrSO materials containing defects has been systematically studied.The results show that among the CrSO materials containing defects,the defect type of O-replacement S(CrSO-Os)is the most stable one.In CrSO-Os materials,lithium shows a strong stability,indicating that CrSO-Os materials may have a high theoretical capacity.By simulating the multi-lithium adsorption process,the theoretical capacity of the Cr-SO-Os material is found to be 1 576 mAh/g,and the open-circuit voltage varies with a favorable trend.The diffusion energy barrier of Li on the surface of CrSO-Os is predicted to be 0.18 eV by transition state search which is much lower than that of commercial graphene,indicating that it has good ion transport properties.In addition,it can be seen that the band gap of CrSO-Os monolayer material is 0.04 eV ac-cording to the electronic structure calculation results,which becomes metal after adsorbing Li,suggesting good electronic conducting properties.In conclusion,it can be seen that the CrSO-Os material is expected to be a potential anode material for lithium-ion batteries,and meanwhile the results of this study can pro-vide a reliable theoretical basis for subsequent related experiments.关键词
锂离子电池/阳极材料/第一性原理/缺陷材料Key words
lithium-ion battery/anode material/first principle/defective material分类
信息技术与安全科学引用本文复制引用
陈治江,陈余涛,葛美伶..基于缺陷型CrSO锂离子电池阳极材料的模拟研究[J].成都大学学报（自然科学版）,2024,43(2):188-195,8.
