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Issue 24, 2012
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Polymorphs of LiFeSO4F as cathode materials for lithium ion batteries – a first principle computational study

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Abstract

We have investigated polymorphs of LiFeSO4F, tavorite and triplite, which have been reported as cathode materials for lithium ion batteries. The predicted voltages are 3.64 and 3.90 V for tavorite and triplite, respectively, which agreed excellently with experimental data. It is found that the lithiated states (LiFeSO4F) of the polymorphs are almost degenerate in energy. The difference in voltage is mainly due to the difference in the stabilities of the delithiated states (FeSO4F). This is rationalized by the Fe3+–Fe3+ repulsion in the edge sharing geometry of the triplite structure.

Graphical abstract: Polymorphs of LiFeSO4F as cathode materials for lithium ion batteries – a first principle computational study

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Article information


Submitted
16 Feb 2012
Accepted
17 Apr 2012
First published
18 Apr 2012

Phys. Chem. Chem. Phys., 2012,14, 8678-8682
Article type
Paper

Polymorphs of LiFeSO4F as cathode materials for lithium ion batteries – a first principle computational study

S. C. Chung, P. Barpanda, S. Nishimura, Y. Yamada and A. Yamada, Phys. Chem. Chem. Phys., 2012, 14, 8678
DOI: 10.1039/C2CP40489C

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