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| 钴掺杂镍酸锂的密度泛函计算及电化学性能 | |
| 引用本文： | 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 |
| 作者姓名： | 顾大明 谢 颖 史鹏飞 付宏刚 |
| 作者单位： | 1. 哈尔滨工业大学应用化学系,哈尔滨,150001 2. 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 3. 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 |
| 基金项目： | 国家自然科学基金;黑龙江省科技攻关项目;黑龙江省哈尔滨市科技攻关项目 |
| 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. |
| 关 键 词： | LiNi0.5Co0.5O2； 正极材料； 密度泛函理论； 电子结构 |
| 文章编号： | 1001-4861(2006)04-0696-05 |
| 收稿时间： | 2005-05-08 |
| 修稿时间： | 2005-12-15 |
Density Functional Calculation and Electrochemical Properties of Co-doped LiNiO2 |
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| GU Da-Ming,XIE Ying,SHI Peng-Fei and FU Hong-Gang. Density Functional Calculation and Electrochemical Properties of Co-doped LiNiO2[J]. Chinese Journal of Inorganic Chemistry, 2006, 22(4): 696-700 | |
| Authors: | GU Da-Ming XIE Ying SHI Peng-Fei FU Hong-Gang |
| Affiliation: | Department of Applied Chemistry, Harbin Institute of Technology, Harbin 150001,Department of Applied Chemistry, Harbin Institute of Technology, Harbin 150001;School of Chemistry and Environment Engineering, Heilongjiang University, Harbin 150040,Department of Applied Chemistry, Harbin Institute of Technology, Harbin 150001 and Department of Applied Chemistry, Harbin Institute of Technology, Harbin 150001;School of Chemistry and Environment Engineering, Heilongjiang University, Harbin 150040;State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretica |
| Abstract: | |
| Keywords: | LiNi0.5Co0.5O2 cathode density functional theory electronic structure |
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