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The Quantum Chemical DV-Xα Study on the Electronic Structure of Doping Cobalt Electrode Material for Lithium Ion Battery
Li Rong,Chen Changguo,Liang Guoming,Yu Danmei
Author NameAffiliationE-mail
Li Rong College of Chemistry Chemical Engineering Chongqing University, Chongqing 400044;College of Chemistry, Chongqing Normal University, Chongqing 400047 rongli258@hotmail.com  
Chen Changguo College of Chemistry Chemical Engineering Chongqing University, Chongqing 400044;  
Liang Guoming College of Chemistry, Chongqing Normal University, Chongqing 400047  
Yu Danmei College of Chemistry Chemical Engineering Chongqing University, Chongqing 400044;  
Abstract:
The electronic structures of electrode material LiMn2O4 and Li5Mn7CoO8 for the lithium ion battery are studied by employing an ab initio “atomic-basis + norm-conserving non-local pseudopotentias” method. The calculation results of the electronic structure of an ode material LiMn2O4 show that the valence band of LiMn2O4 are mainly made up of 3d atomic orbtics of Mn(8) and Mn(9), and 2 p atomic orbits of O(7), O(6) and O(4), while the conduction band contains essentially 3d orbits of Mn (8) and Mn (9), and 2p atomic orbits of O(7). At the same time, the computing results of electronic structure of electrode material Li5Mn7CoO8 indicate that the reversible capacity of the electrode can decrease and discharge voltage reduces in the cycling, and the net charge of partial lithium ions of the active electrode material and the interaction between lithium ions and oxygen ions increase. While the cycling performance of the anode can improve due to the structural stabilization of the material Li5Mn7CoO8 corresponding to the decrease of the valence band width and enhancement of the Co-O bond.
Key words:  Lithium ion battery, Anode material, DV-X α calculation
FundProject:
锂离子电池掺钴正极材料电子结构的DV-Xα研究
李荣*,陈昌国,梁国明,余丹梅
摘要:
采用原子基表示的第一原理赝势方法,计算了正极材料LiMn2O4的电子结构,发现LiMn2O4的价带主要是由Mn(8)和Mn(9)的3d轨道和O(7)、 O(6)、 O(4)的2p轨道构成,导带主要是由Mn(8)和Mn(9)的3d轨道和O(7)的2p轨道构成.通过计算Li5Mn7CoO8的电子结构,发现在LiMn2O4中用钴离子取代16d位锰离子将使电极材料的费米能减小,放电电压降低;锂离子的净电荷增大,锂离子与氧离子的相互作用增强,可逆容量降低;同时由于价带宽度变窄, Co-O键间的相互作用比Mn-O键间的相互作用强,所以,结构稳定性增加,电极循环性能改善.
关键词:  锂离子电池  正极材料  DV-Xα研究
DOI:10.1088/1674-0068/17/5/567-571
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