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锂离子电池正极材料LiFePO₄的密度泛函研究

Density functional study of cathode material LiFePO₄ for lithium ion battery

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【Author】 CHEN Chang-guo1,LIU Yan1,SI Yu-jun2,LU Yun-tian1,WANG Li1,ZHENG Hong-bo1 (1.College of Chemistry and Chemical Engineering,Chongqing University,Chongqing 400040,China;2.Department of Chemistry,Sichuan University of Science and Engineering,Zigong 643000,China

【机构】重庆大学化学化工学院；四川理工学院化学系；重庆大学化学化工学院重庆400030；重庆400030；四川自贡643000；

【摘要】采用密度泛函(B3LYP)方法计算锂离子电池正极材料LiFePO4/FePO4,净电荷和共价键级的计算结果都表明磷氧原子间作用力最强,锂氧原子间作用力最弱,有利于Li离子在晶格中的自由移动.以Li/LiFePO4锂离子电池的平均电压为3.2 V,和实验值3.4 V基本一致.态密度分析表明FePO4和LiFePO4都是典型的半导体,O原子轨道主要贡献总态密度靠费米能级价带一侧,Fe原子轨道主要贡献总态密度靠费米能级导带一侧.更多还原

【Abstract】 LiFePO4 and FePO4 as cathode materials for lithium-ion batteries are studied by the DFT/B3LYP method.The results of net charges and covalent bond orders show that:interaction forces between P—O atoms is the strongest,interaction forces between Li—O atoms is the weakest.It helps to move freely in crystal lattice for lithium ion.The calculated average open-voltage of Li/LiFePO4 battery 3.2 V,is basically agreement with 3.4 V that was experimentally observed.Density of state(DOS) reveals that both LiFePO4 and FePO4 are typical semiconductors,O atom orbit mainly contributes to the highest valence band near to the Fermi level,Fe atom orbit mainly contributes to the lowest conduction band.更多还原