Predicting Electrolyte Stability in Li-ion and Li-air Batteries.

Effect of state of charge on the two reaction barriers [5] :• The barriers indicate that the proposed reactions are within the typical charging/discharging rate of 1C, i.e. about an hour.• The predicted decomposed EC intermediates are similar to those observed on LMO(100) [4] surface.• Ethylene Carbonate (EC) decomposition reaction study is done on the LMO(111) surface.This has lower surface energy than (100) surface [2,3] .• The EC molecule adsorbs exothermally (-1.1 eV) on the LMO(111) surface and decomposes in two reaction steps [5] .• In the first step ((a) on right) a proton is abstracted (Habstraction) accompanied by two electron transfer from EC to the LMO.• In the second step ((b) on right) EC undergoes ring opening reaction where the C C -O E bond is broken.Another electron is transferred in this reaction step.