电化学2017，Vol.23Issue(4)：381-390,10.DOI:10.13208/j.electrochem.170142
固态锂电池中正极/电解质界面的密度泛函计算研究
Density Functional Investigation on Cathode/Electrolyte Interface in Solid-State Lithium Batteries
摘要
Abstract
The rapidly expanding application of lithium ion batteries stimulates research interest in energy storage devices with higher energy density,better safety and faster charge/discharge speed.All-solid-state lithium batteries have been considered as promising candidates because of their fewer side reactions and better safety compared with conventional lithium-ion batteries using organic liquid electrolytes.Looking for well-matched electrode/electrolyte interfaces is one of the keys to ensuring good comprehensive performance of solid-state lithium batteries.In this report,with the aid of first-principles simulations,the local structures,lithium ions transportation properties of electrolyte surfaces and cathode/electrolyte interfaces are investigated.Theβ-Li3PS4(010) /LiCoO2(104) and Li4GeS4(010)/LiCoO2(104) interfaces are adopted as model systems to understand the bonding interaction and Li+ migration barriers at interfaces.The ability of Li+ motion is improved in partial delithiated state for both systems,due to that Co atoms at the interface in high oxidized state oxidize the S atoms nearby and weaken the P/Ge-S bond,resulting in less constrains on Li ions in neighbor and promoting the exchange of Li ions across the interface.It provides information for cathode/electrolyte interface optimization,and may assist to discover appropriate techniques for solid-state lithium batteries.关键词
固态锂电池/正极/电解质界面/密度泛函模拟/锂离子迁移Key words
solid state lithium batteries/cathode/electrolyte interface/density functional theory calculations/lithium migration分类
社会科学引用本文复制引用
王雪龙,肖睿娟,向勇,李泓,陈立泉..固态锂电池中正极/电解质界面的密度泛函计算研究[J].电化学,2017,23(4):381-390,10.基金项目
This work was supported by the National Natural Science Foundation of China (Grants No.11234013),"863" Project (Grant No.2015AA034201),Beijing S&T Project (Grant No.D161100002416003),and Youth Innovation Promotion Association (Grant No.2016005) for financial support and the Shanghai Supercomputer Center for providing computing resources. （Grants No.11234013）
