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 LiNiO_2

作　　者：顾大明[1] 谢颖[1] 史鹏飞[1] 付宏刚[1] 

机构地区：[1]哈尔滨工业大学应用化学系,哈尔滨150001

出　　处：《无机化学学报》2006年第4期696-700,共5页Chinese Journal of Inorganic Chemistry

基　　金：黑龙江省自然科学基金资助项目(No.E2004-24);黑龙江省科技攻关项目(No.GZ04A307);哈尔滨市科技攻关项目(No.2004AA5CG077)。

摘　　要：LiNiO2 and LiNi0.5Co0.5O2 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 LiNi0.5Co0.5O2. 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 LixNi0.5Co0.5O2 was higher than that of LixNiO2 (when 0.25≤x≤0.5). The calculations also indicated that the distortion of the NiO6 octahedron in LixNiO2 was decreased by Co-doped. During the Li-ion intercalates to the host cathode, the micro-structures of NiO6 and CoO6 in the LixNi0.5Co0.5O2 were mutually stabilized, the Jahn-Teller effect was weakened and the electrochemical properties of the materials were enhanced.LiNiO2 and LiNi0.5Co0.5O2 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 LiNi0.5Co0.5O2. 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 LiNi0.5Co0.5O2 was higher than that of LixNiO2 （when 0.25≤x≤0.5）. The calculations also indicated that the distortion of the NiO6 octahedron in LixNiO2 was decreased by Co-doped. During the Li-ion intercalates to the host cathode, the micro-structures of NiO6 and CoO6 in the LiNi0.5Co0.5O2 were mutually stabilized, the Jahn-Teller effect was weak- ened and the electrochemical properties of the materials were enhanced.

关 键 词：LiNi0.5Co0.5O2 正极材料 密度泛函理论 电子结构 

分 类 号：TM912.9[电气工程—电力电子与电力传动] O614.111[理学—无机化学]