高等学校化学学报

高等学校化学学报 ›› 2005, Vol. 26 ›› Issue (12): 2289.

• 研究论文 • 上一篇    下一篇

石墨负极充放电过程的DFT研究

黄宗浩1, 阚玉和1,2, 徐栋1, 马淑荣1, 杨桂霞1, 孟素慈1, 苏忠民1   

  1. 1. 东北师范大学化学学院,长春130024;
    2. 淮阴师范学院化学系,江苏省低维材料化学重点建设实验室,淮安223000
  • 收稿日期:2004-12-26 出版日期:2005-12-24 发布日期:2005-12-24
  • 基金资助:

    国家自然科学基金(批准号:20474008)资助

Theoretical Studies on the Charge and Discharge Processes of Graphite Cathode with DFT Method

HUANG Zong-Hao1, KAN Yu-He1,2, XU Dong1, MA Shu-Rong1, YANG Gui-Xia1, MENG Su-Ci1, SU Zhong-Min1   

  1. 1. Faculty of Chemistry,Northeast Normal University,Changchun 130024,China;
    2. Department of Chemistry,Huaiyin Teachers College,Key Laboratory for Chemistry of Low-Dimensional Materials of Jiangsu Province,Huaian 223000,China
  • Received:2004-12-26 Online:2005-12-24 Published:2005-12-24

PDF (PC)

被引次数

7

摘要： 用量子化学DFT-B3LYP/6-31G(d)方法计算了锂沿石墨层堆积的Zig-zag和Arm-chair方向嵌脱及在石墨表面附着和脱附的过程.结果表明,锂嵌入过程是体系能量升高的储能过程,势垒最高点是锂在碳原子正投影位置,即在C—C键投影位置,而在苯环中心投影位置最低,为嵌锂的最佳位置,锂嵌脱的最佳途径应为arm-chair方向;锂在石墨表面附着也是储能过程,苯环中心上方是石墨表面近距离附着机率最高的位置.

关键词: 锂离子二次电池;石墨;充放电过程;密度泛函理论, 锂离子二次电池, 石墨, 充放电过程, 密度泛函理论

Abstract: The intercalation and Absorption processes of Li in graphite cathode of Li-secondary battery were discussed by DFT-B3LYP/6-31G(d) method of quantum chemistry.The storage energy curves of the intercalation processes through the routes of arm-chair and zig-zag directions and the adsorption processes of Li on the graphite surface along three typical directions were calculated.The results show that(1) the intercalation process of Li is a process of energy storage;when Li is just located on the projecting position of carbon atom,the system energy is the highest;when Li is located on the projecting position of carbon-carbon bond,the system energy is higher,and when the Li located on the projecting position of benzene ring center,the system possesses the lowest energy and is the most stable.The arm-chair direction is the most probable route for intercalating of Li to graphite cathode;(2) the process of adsorption of Li on the graphite cathode surface is a process of energy storage,too;the position over the center of benzene ring is the most probable adsorption position when Li is close to the graphite surface.The present article provides a very useful image for understanding and improving the charge and discharge properties of the graphite cathode.

Key words: Lithium-ion secondary battery; Graphite; Charge-discharge process; Density function theory(DFT), Lithium-ion secondary battery, Graphite, Charge-discharge process, Density function theory(DFT)

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