Elsevier

Applied Surface Science

Volume 574, 1 February 2022, 151621
Applied Surface Science

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

https://doi.org/10.1016/j.apsusc.2021.151621Get rights and content
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Highlights

  • Stable surfaces in Li3InCl6 were analyzed using equilibrium crystal shape.

  • Hydrolysis and hydration reactions were calculated.

  • The low adsorption energy and the high energy barrier were induced the hydration instead of the hydrolysis.

  • Stable H2O adsorption can form a new surface to induce a phase evolution.

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.

Graphical abstract

The low surface reactivity and stable H2O adsorption of Li3InCl6 was a fundamental role of inducing reversible phase evolution reaction.

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Keywords

Phase evolution
Hydration
Hydrolysis
Li3InCl6
Density functional theory
All-solid-state battery

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