【摘要】 新一代锂离子电池正极材料LiFePO₄因其比容量大、价格低廉、结构稳定等优点受到广泛研究。基于密度泛函理论,采用平面波赝势方法计算了正极材料LiFePO₄的电子结构,分析了其能带结构、电子态密度等相关性质;从理论上分别探讨了LiFePO₄作为锂离子电池正极材料的充放电机理及其存在的问题,并对各种改进方法进行了综述。更多还原

【Abstract】 A new type anode material——LiFePO₄ for Li-ion battery is researched widely for its advantages, such as high capacity,low price,stable structure,and favorable cycle performance.However,this anode has low conductivity. In this paper,the first-principle plane-wave pseudopotential method based on the density functional theory is used to calculate the band structure and density of state of LiFePO₄.Besides,the mechanism and disadvantages of LiFePO₄ as the anode materials for lithium ion battery are respectively discussed in theory.At the end.the recent progress in research and development to improve the performance of LiFePO₄ for Li-ion battery is reviewed.更多还原