Recent Advances in LiFePO4 Cathode Materials for Lithium-Ion Batteries. First-Principles Research

Lithium-ion batteries (LIBs) are the dominant battery technologies from portable electronics to electronic vehicles due to their high energy density and excellent cycling performance. The discovered LiFePO4 cathode with good cycling stability, low price and excellent safety is one of the most attractive cathode materials for LIBs. However, several crucial challenges including poor ionic and electronic conductivity and low Li+ diffusion impede its high-rate application. To improve these troublesome issues, many investigations have been performed, and the electrochemical performance of LiFePO4 has been enhanced. However, the modified origins of the electronic structure and ionic dynamic properties of LiFePO4 cathodes are still being explored. Computational research provides a better understanding of the above improvements to a significant extent. In this review, recent achievements in first-principles studies of LiFePO4 cathode materials are discussed, including structure, electronic properties, Li-ion transport characteristics, mechanical stability and thermodynamic properties.