Role of solvent-anion charge transfer in oxidative degradation of battery electrolytes.

ABSTRACT: Electrochemical stability windows of electrolytes largely determine the limitations of operating regimes of lithium-ion batteries, but the degradation mechanisms are difficult to characterize and poorly understood. Using computational quantum chemistry to investigate the oxidative decomposition that govern voltage stability of multi-component organic electrolytes, we find that electrolyte decomposition is a process involving the solvent and the salt anion and requires explicit treatment of their coupling. We find that the ionization potential of the solvent-anion system is often lower than that of the isolated solvent or the anion. This mutual weakening effect is explained by the formation of the anion-solvent charge-transfer complex, which we study for 16 anion-solvent combinations. This

SUBMITTER: Fadel ER 

PROVIDER: S-EPMC6659707 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature