化工学报2019，Vol.70Issue(6)：2051-2059,9.DOI:10.11949/0438-1157.20181187
第一性原理在锂离子电池电极材料中的应用研究
Application research status of first-principles in lithium-ion battery electrode materials
宋刘斌 1黎安娴 1肖忠良 1池振振 1曹忠1
作者信息
- 1. 长沙理工大学化学与生物工程学院,电力与交通材料保护湖南省重点实验室,湖南长沙410114
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摘要
Abstract
In the research of lithium-ion battery electrode materials, first-principles calculation can theoretically help explain the experimental results and provide a theoretical basis for the synthesis and performance improvement of materials. At present, the application of first-principles calculation in lithium-ion battery materials mainly concentrated in the positive electrode material, for example, LiFePO4 and layered oxide LiMO2 (M=Ni, Co, Mn, Al, etc.), for popular ternary materials, especially there was few research on the interface structure change of modified front-rear. The application of density functional theory in the electrode material operating voltage, electron conductivity, ion diffusivity, structural stability, lithium storage capacity and thermodynamic performance prediction were reviewed. The development of more concentrated research directions was elaborated and summarized, and it provided a reference for further study of LiNixCoyMn1-x-yO2 composites using the first principles.关键词
锂离子电池/第一性原理/密度泛函理论/正极材料Key words
lithium-ion batteries/first-principles/density functional theory/cathode materials分类
数理科学引用本文复制引用
宋刘斌,黎安娴,肖忠良,池振振,曹忠..第一性原理在锂离子电池电极材料中的应用研究[J].化工学报,2019,70(6):2051-2059,9.
