Tavorite-FeSO4F as a potential cathode material for Mg ion batteries: a first principles calculation

Literature Information

Publication Date 2014-09-03
DOI 10.1039/C4CP03176H
Impact Factor 3.676
Authors

Jiandong Wu, Guohua Gao, Guangming Wu, Bo Liu, Huiyu Yang, Xiaowei Zhou, Jichao Wang


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Abstract

The electrochemical and Mg ion diffusion properties of tavorite-Mg0.5FeSO4F were studied by using first principles calculations. A discharge voltage of about 2.52 V versus Mg/Mg2+ corresponding to the redox couples of Fe3+/Fe2+ was predicted for tavorite-Mg0.5FeSO4F, and the experimental diffusion coefficient for the Mg-vacancy in Mg0.5−xFeSO4F is expected to be of the same order of magnitude as that of the Li-vacancy in Li1−xFeSO4F.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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