期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 58, 期 24, 页码 8039-8043出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201901938
关键词
all-solid-state batteries; first principles computation; halides; Li-ion batteries; solid electrolytes
资金
- China Scholarship Council
- National Key Research and Development Program of China [2016YFB0100200]
- National Natural Science Foundation of China [21773003, 21573008]
- National Science Foundation [1550423]
- Direct For Computer & Info Scie & Enginr
- Office of Advanced Cyberinfrastructure (OAC) [1550423] Funding Source: National Science Foundation
Enabling all-solid-state Li-ion batteries requires solid electrolytes with high Li ionic conductivity and good electrochemical stability. Following recent experimental reports of Li3YCl6 and Li3YBr6 as promising new solid electrolytes, we used first principles computation to investigate the Li-ion diffusion, electrochemical stability, and interface stability of chloride and bromide materials and elucidated the origin of their high ionic conductivities and good electrochemical stabilities. Chloride and bromide chemistries intrinsically exhibit low migration energy barriers, wide electrochemical windows, and are not constrained to previous design principles for sulfide and oxide Li-ion conductors, allowing for much greater freedom in structure, chemistry, composition, and Li sublattice for developing fast Li-ion conductors. Our study highlights chloride and bromide chemistries as a promising new research direction for solid electrolytes with high ionic conductivity and good stability.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据