According to Bader charge analysis, a mean of 2.0 e charge is transferred to the electrolyte molecules from the Li (001) slab during the Ce-Oe bond dissociation reaction. Similarly, a mean charge of 3.1 e is transferred to the electrolyte molecules for the Cc-Oe reaction mechanism. In comparison, the Lowdin charge scheme predicts a similar charge transfer value of 0.9 e to the electrolyte molecules for both the reduction reaction mechanisms as shown in Table and 3. To understand the differences between the atomic charge distri-