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