Molecular dynamics study of chloride solid electrolyte-water interfaces

Abstract High energy density in all-solid-state lithium batteries (ASSLBs) requires the development of highly Li + conductive solid-state electrolytes (SSEs) with good chemical and electrochemical stability. Recently, halide SSEs based on different material design principles have opened up new opportunities for ASSLBs. However, the large-scale use of such inorganic superionic conductors seems unlikely due to the easy hydrolysis of metal halides. Utilizing theoretical computational tools, we investigate the reaction mechanism between halide solid-state electrolytes, particularly Li 3 InCl 6 , and water. Our study delves into the atomic-level structural changes that occur at the SSEs/water interface during this reaction. These findings provide a foundation for enhancing the water tolerance of SSEs and further advance the design of high-performance solid-state electrolytes.