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A viable Li/O2 battery will require the development of stable electrolytes that do not continuously decompose during cell operation. Recent experiments suggest that reactions occurring at the interface between the liquid electrolyte and the solid lithium peroxide (Li2O2) discharge phase are a major contributor to these instabilities. To clarify the mechanisms associated with these reactions, a variety of atomistic simulation techniques, classical Monte Carlo, van der Waals-augmented density functional theory, ab initio molecular dynamics, and various solvation models, are used to study the initial decomposition of the common electrolyte solvent, dimethoxyethane (DME), on surfaces of Li2O2. Comparisons are made between the two predominant Li2O2 surface charge states by calculating decomposition pathways on peroxide-terminated (O22–) and superoxide-terminated (O21–) facets. For both terminations, DME decomposition proceeds exothermically via a two-step process comprised of hydrogen abstraction (H-abstractio...

Surface-Mediated Solvent Decomposition in Li–Air Batteries: Impact of Peroxide and Superoxide Surface Terminations