材料科学
阴极
离子
涂层
接口(物质)
工程物理
纳米技术
化学物理
物理化学
复合材料
毛细管数
量子力学
物理
工程类
化学
毛细管作用
作者
Zizhen Zhou,Hữu Đức Lương,Bo Gao,Toshiyuki Momma,Yoshitaka Tateyama
标识
DOI:10.1021/acsami.4c05737
摘要
In solid-state batteries, the interface between cathodes and solid electrolytes is crucial and coating layers play a vital role. LiNbO3 has been known as a promising coating material, whereas recent studies showed its degradation via releasing oxygen and lithium during cycling. This computational study addresses the elucidation of essential characteristics of the coating materials by examining LiNbO3 and its counterpart LiTaO3 interfaces to a representative layered cathode, LiCoO2. Employing the interface CALYPSO method, we constructed explicit models of both coatings on LiCoO2. Our findings indicate that LiTaO3 offers easier Li+ migration at the interface due to the smaller difference in Li adiabatic potential at the interface, whereas LiNbO3 more effectively suppresses oxygen activity at high delithiation states via lowering the O 2p states. This comparative analysis provides essential insights into optimizing coating materials for improved battery performance.
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