Structural and electronic properties of the layered LiNi0.5Mn0.5O2 lithium battery material

M S Islam, R A Davies, J D Gale

Research output: Contribution to journalArticle

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Abstract

Computational studies based upon density functional theory (DFT) have been carried out on the LixNi0.5Mn0.5O2 system, a promising cathode material for rechargeable lithium batteries. Electronic structure calculations suggest that the nominal valence state distribution is given by the formula (LiNi0.5Mn0.5O2)-Mn-II-O-IV. Possible Ni-Mn cation ordering schemes in the layered structure have been examined including intralayer and interlayer configurations. The results on lithium deintercalation of LixNi0.5Mn0.5O2 indicate that the electrochemical behavior is linked to the oxidation of Ni2+. Our calculated cell voltage range as a function of lithium content W is compatible with electrochemical measurements that generally show sloping voltage profiles. The calculated Mn-O bond length shows relative invariance with Li extraction, whereas the Ni-O bond shortens significantly, which accords well with the available structural data.
LanguageEnglish
Pages4280-4286
Number of pages7
JournalChemistry of Materials
Volume15
Issue number22
DOIs
StatusPublished - 2003

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Lithium batteries
Lithium
Electronic properties
Structural properties
Bond length
Electric potential
Invariance
Electronic structure
Density functional theory
Cations
Cathodes
Positive ions
Oxidation

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Structural and electronic properties of the layered LiNi0.5Mn0.5O2 lithium battery material. / Islam, M S; Davies, R A; Gale, J D.

In: Chemistry of Materials, Vol. 15, No. 22, 2003, p. 4280-4286.

Research output: Contribution to journalArticle

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AB - Computational studies based upon density functional theory (DFT) have been carried out on the LixNi0.5Mn0.5O2 system, a promising cathode material for rechargeable lithium batteries. Electronic structure calculations suggest that the nominal valence state distribution is given by the formula (LiNi0.5Mn0.5O2)-Mn-II-O-IV. Possible Ni-Mn cation ordering schemes in the layered structure have been examined including intralayer and interlayer configurations. The results on lithium deintercalation of LixNi0.5Mn0.5O2 indicate that the electrochemical behavior is linked to the oxidation of Ni2+. Our calculated cell voltage range as a function of lithium content W is compatible with electrochemical measurements that generally show sloping voltage profiles. The calculated Mn-O bond length shows relative invariance with Li extraction, whereas the Ni-O bond shortens significantly, which accords well with the available structural data.

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