Journal
MATERIALS TODAY ENERGY
Volume 21, Issue -, Pages -Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.mtener.2021.100719
Keywords
Li-ion batteries; Solid electrolyte; Fluoride materials; First principles calculation
Funding
- National Natural Science Foundation of China [21973001]
- National Key Research and Development Program of China [2016YFB0100200]
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Halide materials are investigated for all-solid-state batteries in this study. Among them, Li3ScF6 is identified as a promising solid electrolyte with high Li ionic conductivity, while Li3AlF6 is identified as a potential coating material. This study expands the family of halide materials for battery applications.
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.
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