Density Functional Theory Calculations for the Evaluation of FePS3 as a Promising Anode for Mg Ion Batteries
Yu CaoKey Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology, Tianjin University, Tianjin, 300072, ChinaFusheng PanKey Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology, Tianjin University, Tianjin, 300072, ChinaHuili WangKey Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology, Tianjin University, Tianjin, 300072, ChinaZhanxu YangCollege of Chemistry, Chemical Engineering and Environment Engineering, Liaoning Shihua University, Fushun, 113001, ChinaJie SunKey Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology, Tianjin University, Tianjin, 300072, China
2020en
ABI
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Abstract FePS 3 , a classical 2D layered material with transition metal phosphorous trichalcogenides, was investigated as an anode material for Mg ion batteries. We used density functional theory to calculate the Mg storage properties of FePS 3 , such as Mg adsorption energy, theoretical specific capacity, average voltage, diffusion energy barriers, volume change, and electronic conductivity. The theoretical specific capacity of the FePS 3 monolayer is 585.6 mA h/g with a relatively low average voltage of 0.483 V (vs. Mg/Mg 2+ ), which is favorable to a high energy density. The slight change in volume and good electronic conductivity of bulk FePS 3 are beneficial to electrode stability during cycling.
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