Oxygen Deficiency and Defect Chemistry in Delithiated Spinel LiNi0.5Mn1.5O4 Cathodes for Li-Ion Batteries

被引：21

作者：

Wang, Zhiguo ^{[1
]}

Su, Qiulei ^{[2
]}

Deng, Huiqiu ^{[2
]}

Fu, Yongqing ^{[3
]}

机构：

[1] Univ Elect Sci & Technol China, Sch Phys Elect, Chengdu 610054, Peoples R China

[2] Hunan Univ, Dept Appl Phys, Changsha 410082, Hunan, Peoples R China

[3] Northumbria Univ, Fac Engn & Environm, Dept Phys & Elect Engn, Newcastle Upon Tyne NE1 8ST, Tyne & Wear, England

来源：

CHEMELECTROCHEM | 2015年 / 2卷 / 08期

基金：

中国国家自然科学基金;

关键词：

defects; density functional calculations; lithium-ion batteries; oxygen deficiency; spinel phases; THERMAL-STABILITY; REDOX POTENTIALS; RATE CAPABILITY; LIMN2O4; TEMPERATURE; PERFORMANCE; PROGRESS; P4(3)32; METAL; OXIDE;

D O I：

10.1002/celc.201500059

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

In this work, we investigated the effect of oxygen deficiency on defect chemistry in delithiated spinel LiNi0.5Mn1.5O4 cathodes by using first principles density functional calculations. Results show that the oxygen deficiency assists the migration of Ni and Mn ions from octahedral sites to tetrahedral ones, and the migration assists the formation of oxygen vacancies. These results shed light on the atomic-level structural changes of the delithiated spinel LiNi0.5Mn1.5O4, in which transition-metal ions migrate from octahedral sites to tetrahedral ones, accompanied by oxygen release upon heating. Oxygen deficiency plays key roles in oxygen release in the LiNi0.5Mn1.5O4 cathodes.

引用

页码：1182 / 1186

页数：5

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