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| 锂离子电池正极材料第一性原理计算研究进展 | |
| 引用本文： | 朱彦荣,伊廷锋,诸荣孙,何孝军,胡信国,舒杰.锂离子电池正极材料第一性原理计算研究进展[J].电池工业,2009,14(4):273-275. |
| 作者姓名： | 朱彦荣 伊廷锋 诸荣孙 何孝军 胡信国 舒杰 |
| 作者单位： | 1. 安徽工业大学化学与化工学院,安徽马鞍山,243002 2. 哈尔滨工业大学应用化学系,黑龙江哈尔滨,150001 3. Laboratoire de Réactivité et Chimie des Solides(LRCS),UMR-CNRS 6007,Université de Picardie Jules Verne,33 Rue Saint Amiens 80039 Cedex 9, France |
| 基金项目： | 国家自然科学基金项目 |
| 摘 要： | 综述了锂离子电池正极材料的第一性原理计算研究进展，重点评述了第一性原理在锂离子电池正极材料平均充放电电压的预测、锂的嵌／脱机理、电子结构的研究以及其它物理化学性质的理论计算中的应用，并对今后的应用情况进行了展望。 |
| 关 键 词： | 锂离子电池 正极材料 第一性原理 |
Research progress in first principle calculation of Li-ion battery cathode material |
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| ZHU Yan-rong,YI Ting-feng,ZHU Rong-sun,He Xiao-jun,HU Xin-guo,SHU Jie.Research progress in first principle calculation of Li-ion battery cathode material[J].Chinese Battery Industry,2009,14(4):273-275. | |
| Authors: | ZHU Yan-rong YI Ting-feng ZHU Rong-sun He Xiao-jun HU Xin-guo SHU Jie |
| Affiliation: | 1. School of Chemistry and Chemical Engineering, A nhui University of Technology, Ma＇anshan, Anhui 243002, China; 2. Department of Applied Chemistry, Harbin Institute of Technology, Harbin, Heilongjiang 150001, China; 3. Laboratoire de Reactivite et Chimie des Solides (LRCS), UMR-CNRS 6007, Universite de Picardie Jules Verne, 33 Rue Saint Leu, 80039 Amiens Ceitex 9, France) |
| Abstract: | The research progresses in the first principle calculations for Li-ion battery cathode material were summarized.The prediction of the average charge-discharge voltage of Li-ion battery cathode material, the mechanism of lithium intercalation and de-intercalation, the investigation of electronic structure of cathode material and other theoretical calculation applications in physicochemical properties, and the application status for the future were prospected. |
| Keywords: | Li-ion battery cathode material first principle |
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