Comparative analysis of electrochemical properties of LiMO2, LiMSiO4 and LiMPO4 (M=Fe, Co and Mn): A first principles study
Polyanion based cathode materials are most promising candidates for lithium ion batteries due to low cost, safety, environmental friendliness, etc. We performed first principles based DFT calculations to understand the stability, charge transfer mechanism and electrochemical performance of olivine phosphates, silicates and its comparison with the transition metal layered oxides based cathode materials. We have computed the changes in oxidation states using Bader method of topological analysis and charge re-distribution by analysis of partial density of electronic states.