title: 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/Mg(2+) corresponding to the redox couples of Fe(3+)/Fe(2+) 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.
authors.affiliation: Shanghai Key Laboratory of Special Artificial Microstructure, Tongji University, Shanghai, P. R. China. gao@tongji.edu.cn wugm@tongji.edu.cn.
authors.forename: Jiandong
authors.initials: J
authors.lastname: Wu
authors.forename: Guohua
authors.initials: G
authors.lastname: Gao
authors.forename: Guangming
authors.initials: G
authors.lastname: Wu
authors.forename: Bo
authors.initials: B
authors.lastname: Liu
authors.forename: Huiyu
authors.initials: H
authors.lastname: Yang
authors.forename: Xiaowei
authors.initials: X
authors.lastname: Zhou
authors.forename: Jichao
authors.initials: J
authors.lastname: Wang