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

Zhiguo Wang, Qiulei Su, Huiqiu Deng, Yong Qing Fu

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)1182-1186
JournalChemElectroChem
Volume2
Issue number8
DOIs
Publication statusPublished - Aug 2015

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