Identifying lithium fluorides for promising solid-state electrolyte and coating material of high-voltage cathode

被引：33

作者：

Liu, J. ^{[1
]}

Wang, S. ^{[1
]}

Qie, Y. ^{[1
]}

Sun, Q. ^{[1
,2
]}

机构：

[1] Peking Univ, Sch Mat Sci & Engn, Beijing, Peoples R China

[2] Peking Univ, HEDPS, Ctr Appl Phys & Technol, Beijing, Peoples R China

来源：

MATERIALS TODAY ENERGY | 2021年 / 21卷

基金：

中国国家自然科学基金;

关键词：

Li-ion batteries; Solid electrolyte; Fluoride materials; First principles calculation; ION CONDUCTORS; 1ST PRINCIPLES; BATTERIES; STABILITY; PROGRESS; ORIGIN; PHASE;

D O I：

10.1016/j.mtener.2021.100719

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Halide materials are of current interest for all-solid-state batteries. In this study, we systematically studied seven fluorides Li3MF6 (M = Al, Sc, Ti, V, Cr, Ga, In) using density functional theory combined with molecular dynamics simulation and the grand potential phase diagram analysis. Among them, Li3ScF6 is identified to be a promising solid electrolyte for lithium ion batteries with high Li ionic con-ductivity of 0.28 mS/cm at room temperature, wide electrochemical window of 0.59-6.38 V, and excellent interfacial stability with high-voltage cathodes including LiMn1.5Ni0.5O4 (4.7 V), LiCoPO4 (4.8 V), and LiNiPO4 (5.1 V). Besides, Li3AlF6 is identified as a potential coating material with high-anodic limit of 6.48 V and good compatibility with cathodes and sulfide-based solid electrolytes. This study expands the family of halide materials for battery applications. (c) 2021 Elsevier Ltd. All rights reserved.

引用

页数：8

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