Density functional investigation on cathode/electrolyte interface in solid-state lithium batteries

Authors

Xuelong Wang, Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
Ruijuan Xiao, Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;Follow
Yong Xiang, School of Energy Science and Engineering, University of Electronic Science and Technology of China, Chengdu, 611731;
Hong Li, Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
Liquan Chen, Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;

Corresponding Author

Ruijuan Xiao(rjxiao@iphy.ac.cn)

Abstract

The rapidly expanding application of lithium ion batteries stimulates research interest on 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 with 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 structure and lithium ions transportation properties of electrolyte surfaces and cathode/electrolyte interfaces are investigated. The β-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 help us discover appropriate techniques for solid-state lithium batteries.

Graphical Abstract

Keywords

solid state lithium batteries, cathode/electrolyte interface, density functional theory calculations, lithium migration

DOI Link

https://doi.org/10.13208/j.electrochem.170142

Publication Date

2017-08-25

Online Available Date

2017-02-24

Revised Date

2017-02-22

Received Date

2017-01-10

Recommended Citation

Xuelong Wang, Ruijuan Xiao, Yong Xiang, Hong Li, Liquan Chen. Density functional investigation on cathode/electrolyte interface in solid-state lithium batteries[J]. Journal of Electrochemistry, 2017 , 23(4): 381-390.
DOI: 10.13208/j.electrochem.170142
Available at: https://jelectrochem.xmu.edu.cn/journal/vol23/iss4/3

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