We have focused on EC due to its ubiquitous use in liquid electrolytes and active anode chemistry at typical voltages in battery cells. It is preferentially reduced over other carbonate solvents in widely used electrolyte due to its high dielectric constant and polarity. Initially only the 1e reduction of EC (path I) can occur, which results in a change of hybridization of the carbonyl carbon (C c ) from sp 2 to a partial sp 3 character that stabilizes the newly formed radical. Predicted by Wang et Charge can delocalize onto Li + when it is coordinated with CO 2- 3 . This weakens the nucleophilicity of oxygen and thus increases the activation barrier. Due to the strong likelihood of CO being coordinated to at least one Li + cation in solution, we have chosen to require coordination of both EC and CO to Li + in path VIII, which proceeds with an activation barrier of 8.02 kcal mol -1 .