Abstract: The research progress of first principle calculation and design of the phosphates polyanion， silicate polyanion and borate polyanion cathode material for lithium-ion battery were summarized. The research on physical and chemical properties of LiFePO4 was discussed，such as theoretical calculation and prediction of average voltage of lithium ion intercalation，electronic structure and electrical conductivity characteristics and lithium-ion diffusion paths. The influence of doping other elements on physical and chemical properties of LiFePO4 compounds was also introduced. Those research results could reveal the complex microscopic mechanism of lithium-ion battery in theoretical calculations and provide a theoretical basis for further improvement of electrochemical properties of lithium-ion battery.

Key words: lithium-ion batteries, polyanion type cathode material, LiFePO4, first principle

摘要： 综述了第一性原理在锂离子电池聚阴离子型磷酸盐、硅酸盐和硼酸盐正极材料计算模拟与设计方面的研究进展，详细论述了第一性原理在LiFePO4平均嵌Li电压的理论计算与预测、电子结构与电子传导特性和Li+扩散途径等物理化学性质方面取得的研究成果以及掺杂对LiFePO4物理化学性质的影响。这些研究成果从理论计算方面揭示了锂离子电池涉及的复杂微观机理，为进一步改进锂离子电池的电化学性能提供了理论依据。

关键词: 锂离子电池, 聚阴离子型正极材料, 磷酸铁锂, 第一性原理