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

doi:10.1002/celc.201500059

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

Mathematics, Physics and Electrical Engineering

Research output: Contribution to journal › Article › peer-review

20 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 language	English
Pages (from-to)	1182-1186
Journal	ChemElectroChem
Volume	2
Issue number	8
DOIs	https://doi.org/10.1002/celc.201500059
Publication status	Published - Aug 2015

Keywords

defects
density functional calculations
lithium-ion batteries
spinel phases

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1002/celc.201500059

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

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.",

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T1 - Oxygen deficiency and defect chemistry in Delithiated Spinel LiNi0.5Mn1.5O4 cathodes for Li-ion Batteries

AU - Wang, Zhiguo

AU - Su, Qiulei

AU - Deng, Huiqiu

AU - Fu, Yong Qing

PY - 2015/8

Y1 - 2015/8

N2 - 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.

AB - 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.

KW - defects

KW - density functional calculations

KW - lithium-ion batteries

KW - spinel phases

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DO - 10.1002/celc.201500059

M3 - Article

SN - 2196-0216

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JO - ChemElectroChem

JF - ChemElectroChem

IS - 8

ER -

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

Abstract

Keywords

UN SDGs

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