\textit{Ab inito} molecular-dynamics study of EC decomposition process on Li$_{2}$O$_{2}$ surfaces

We have simulated electrochemical reactions of the EC molecule decomposition on Li$_{2}$O$_{2}$ substrate by \textit{ab initio} molecular dynamics combined with the effective screening medium method. EC molecules adsorb onto the peroxide spontaneously. We find through the analysis of density of states that the adsorption state is stabilized by hybridization of the \textit{sp2} orbital and the surface states of the Li$_{2}$O$_{2}$. After adsorption, EC ring opens, which leads to the decomposition of the peroxide and the formation of a carboxy group. This kind of alkyl carbonates formed on the Li$_{2}$O$_{2}$ substrate was found in experiments actually