无机化学学报

钴掺杂镍酸锂的密度泛函计算及电化学性能

Density Functional Calculation and Electrochemical Properties of Co-doped LiNiO₂

作者	单位
顾大明	哈尔滨工业大学应用化学系，哈尔滨 150001
谢颖	哈尔滨工业大学应用化学系，哈尔滨 150001 黑龙江大学化学与环境工程学院，哈尔滨 150040
史鹏飞	哈尔滨工业大学应用化学系，哈尔滨 150001
付宏刚	哈尔滨工业大学应用化学系，哈尔滨 150001 黑龙江大学化学与环境工程学院，哈尔滨 150040 吉林大学理论化学研究所理论化学与计算化学重点实验室，长春 130023

摘要:

关键词: LiNi_0.5Co_0.5O₂ 正极材料密度泛函理论电子结构

基金项目:

Abstract: LiNiO₂ and LiNi_0.5Co_0.5O₂ cathodes for lithium-ion batteries were synthesized with co-precipitation method and their electrochemical property was characterized by Galvanostatic cycling. Meanwhile, plane-wave pseudopotential method base on density functional theory was used to calculate average cell voltage and the electronic structure of LiNiO₂ and LiNi_0.5Co_0.5O₂. The experimental and computational results showed that the average voltage of the cell decreased as Li-ion intercalated to the host cathode (discharge); The potential of Li_xNi_0.5Co_0.5O₂ was higher than that of Li_xNiO₂ (when 0.25≤x≤0.5). The calculations also indicated that the distortion of the NiO₆ octahedron in Li_xNiO₂ was decreased by Co-doped. During the Li-ion intercalates to the host cathode, the micro-structures of NiO₆ and CoO₆ in the Li_xNi_0.5Co_0.5O₂ were mutually stabilized, the Jahn-Teller effect was weakened and the electrochemical properties of the materials were enhanced.

Keywords: LiNi_0.5Co_0.5O₂ cathode density functional theory electronic structure

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顾大明,谢颖,史鹏飞,付宏刚.钴掺杂镍酸锂的密度泛函计算及电化学性能[J].无机化学学报,2006,22(4):696-700.

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