Computational prediction of fast ion conductor for all-solid-state lithium-ion batteries: A case study of Li3ZrI6

被引：1

作者：

Zhou, Jiahe ^{[1
]}

Chen, Weijian ^{[1
]}

Li, Yafei ^{[1
]}

Lu, Chuanyang ^{[1
]}

Li, Huaxin ^{[1
]}

Cheng, Yuwen ^{[2
]}

Yang, Jianguo ^{[1
]}

He, Yanming ^{[1
]}

机构：

[1] Zhejiang Univ Technol, Inst Proc Equipment & Control Engn, Coll Mech Engn, Hangzhou 310014, Peoples R China

[2] Anhui Univ Technol, Coll Mat Sci & Engn, Maanshan 243002, Peoples R China

来源：

VACUUM | 2024年 / 226卷

基金：

中国国家自然科学基金;

关键词：

All-solid-state lithium -ion battery; Solid-state electrolyte; First-principles calculation; Electrochemical stability; Ionic conductivity; STABILITY; ELECTROLYTE; ENERGY;

D O I：

10.1016/j.vacuum.2024.113346

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

All-solid-state lithium (Li) ion batteries (ASSLIBs) have attracted widespread attention due to their sufficient energy density and safety. Further advancement of ASSLIBs necessitates the discovery of solid-state electrolyte (SSE) materials. In this work, we conducted a computational investigation utilizing first-principles calculations to identify the functional parameters and interfacial properties of a novel iodide-based ion conductor (Li3ZrI6). The Li3ZrI6 exhibited excellent Li-ion conductivity and robust chemical/electrochemical stability, emerging as a promising SSE candidate. This research could facilitate the pursuit of high-performance SSEs for related applications.

引用

页数：4

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