A quantum-chemical study of Li-Ni oxides as a cathode material for secondary lithium-ion batteries

被引：0
|
作者：
He, XB [1 ]
Qi, L [1 ]
Wang, YJ [1 ]
Wang, XY [1 ]
机构：
[1] Peking Univ, Coll Chem & Mol Engn, Inst Appl Chem, Beijing 100871, Peoples R China
来源：
CHINESE JOURNAL OF INORGANIC CHEMISTRY | 2003年 / 19卷 / 08期
关键词：
lithium-nickel oxides; ab initio calculation; open-circuit voltage; migration; energy bands;
D O I：
暂无
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The Li-Ni oxides as a cathode material for secondary lithium-ion batteries is studied by using the Hartrre-Fock method for periodic systems. The average open-circuit voltage of LiCe/LiNiO2 battery is calculated and compared with that experimentally observed. Our calculations reveal that the negative electric charge donated by a Li atom after its intercalation in NiO2 is mainly transferred to O. Only a small part (ca. 20%) is populated to Ni. Its influence on the Jahn-Teller effect is discussed. The possible migration pathways for Li+ ion in Li0.5NiO2 crystal are studied. The shift of energy bands caused by Li intercalation is observed by comparison of the calculated density of states for NiO2 and LiNiO2, and is used for explanation of their electric conductivity.
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页码：807 / 812
页数：6
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