摘要
FePS3,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 FePS3,such as Mg adsorption energy,theoretical specific capacity,average voltage,diffusion energy barriers,volume change,and electronic conductivity.The theoretical specific capacity of the FePS3 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.
基金
supported by Tianjin Science and Technology Project(19YFSLQY00070)
the National Natural Science Foundation of China(No.21878216)
the Opening Foundation of State Key Laboratory of Organic-Inorganic Composites,Beijing University of Chemical Technology(oic-201901004,oic-201801003).
