A group of acetate compounds has been studied as electrolyte additive for lithium ion batteries in order to suppress the electrolyte decomposition on graphite electrode. The amount of 1 wt % additives (acetic anhydride, 1-acetoxy-2-methoxyethane, isopropenyl acetate, and phenyl acetate) facilitates the electrochemical performance of the cell by the suppression of the decomposition of electrolyte. Molecular orbital calculation is used as screening tool for the selection of additives.