Theoretical analysis of reversible phase evolution in Li-ion conductive halides

Title
Theoretical analysis of reversible phase evolution in Li-ion conductive halides
Authors
김병국이종호김형철김지수신성수
Keywords
Phase evolution; Hydration; Hydrolysis; Li3InCl6; Density functional theory; All-solid-state battery
Issue Date
2022-02
Publisher
Applied surface science
Citation
VOL 574, NO 1, 151621
Abstract
We investigated the reversible phase evolution reaction of Li3InCl6 as a representative halide Li-ion conductor due to the reaction of H2O based on the density functional theory. To understand the surface reactivity of Li3InCl6, the hydrolysis reaction was calculated using the thermodynamically stable Li3InCl6 surface. We found that the low adsorption energy of ?0.60 eV and the high energy barrier of 2.10 eV were induced the formation of hydrated phase due to the continuous adsorption of H2O rather than destructive hydrolysis reaction. Furthermore, the H2O adsorption can lower the surface energy and continuously form a new surface to induce a phase evolution.
URI
http://pubs.kist.re.kr/handle/201004/74059
ISSN
0169-4332
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