Study on the Performance of Different Valence Cations Doped into LiCoO2 Cathode for Li-Ion Batteries

In this work, we systematically studied the electrochemical performance of the doped LiCoO2 cathode using density functional theory, in which one Li ion was substituted by different valence cations Na+ Mg2+, and Al3+. It was found that the effects of different cations on the electrochemical properties of Li-ion batteries are quite different. Na doping can improve the diffusion rate of Li ions and intercalation potential, Mg doping can improve electronic conductivity, and Al doping can improve cycle performance. For complex Li-ion battery systems, co-doping of multiple types of ions is the best strategy. These results provide theoretical guidance for the cations doping of cathode materials and promote the design of high-performance Li-ion batteries.