Oxygen deficiency and defect chemistry in Delithiated Spinel LiNi0.5Mn1.5O4 cathodes for Li-ion Batteries

Wang, Zhiguo, Su, Qiulei, Deng, Huiqiu and Fu, Yong Qing (2015) Oxygen deficiency and defect chemistry in Delithiated Spinel LiNi0.5Mn1.5O4 cathodes for Li-ion Batteries. ChemElectroChem, 2 (8). pp. 1182-1186. ISSN 2196-0216

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Abstract

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.

Item Type:	Article
Uncontrolled Keywords:	defects, density functional calculations, lithium-ion batteries, spinel phases
Subjects:	F200 Materials Science F300 Physics
Department:	Faculties > Engineering and Environment > Mathematics, Physics and Electrical Engineering
Depositing User:	Ay Okpokam
Date Deposited:	01 Sep 2015 12:02
Last Modified:	12 Oct 2019 19:21
URI:	http://nrl.northumbria.ac.uk/id/eprint/23653

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