Kim, J.-S. Soo, Shin S. Lee, J.-H. Kim, B.-K. Kim, H. 2024-01-19T13:00:41Z 2024-01-19T13:00:41Z 2022-01-10 2022-02 0169-4332 https://pubs.kist.re.kr/handle/201004/115788 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. English Elsevier BV Theoretical analysis of reversible phase evolution in Li-ion conductive halides Article 10.1016/j.apsusc.2021.151621 1 Applied Surface Science, v.574 Applied Surface Science 574 Y scie scopus 000723626800002 2-s2.0-85118099394 Chemistry, Physical Materials Science, Coatings & Films Physics, Applied Physics, Condensed Matter Chemistry Materials Science Physics Article Adsorption Hydration Hydrolysis Indium compounds Lithium compounds Solid electrolytes Solid state devices Adsorption energies All-solid-state battery Density-functional-theory Evolution reactions Higher-energy barriers Hydrolysis reaction Ion conductors Phase evolutions Surface reactivity Thermodynamically stable Density functional theory All-solid-state battery Density functional theory Hydration Hydrolysis Li3InCl6 Phase evolution