Gas-solid Reaction Dynamics on Li${}_6$PS${}_5$Cl Surfaces: A Case Study of the Influence of CO${}_2$ and CO${}_2$/O${}_2$ Atmospheres Using AIMD and MLFF Simulations

Zicun Li, Xinguo Ren, Jinbin Li +2

In recent years, rapid progress has been made in solid-state lithium batteries. Among various technologies, coating the surface of electrodes or electrolytes has proven to be an ef…