First‐Principles Investigations of Lithium Manganese Phosphate Cathode Materials: Advances and Prospects

Abstract

Lithium manganese phosphate (LiMnPO4) has been considered as promising cathode material for electric vehicles and energy storage. However, its durability and capability still face challenges. The first‐principles calculations are a powerful tool to explore the fundamentals of LiMnPO4 cathode materials. Hereby, the recent advances and prospects in the application of first‐principles calculations boosting LiMnPO4 cathode material for lithium‐ion batteries are analyzed and reviewed. Based on the results from density functional theory calculation and experimental research verification, the micromechanism research progress of the influence of ion doping on the electronic conductivity, lithium‐ion diffusion, working voltage, and stability of LiMnPO4 are summarized in detail. On top of a brief outlook, further elaboration is made on the direction of continuing relevant research.