Density Functional Theory Calculations for the Evaluation of FePS3 as a Promising Anode for Mg Ion Batteries

作     者：Yu Cao Fusheng Pan Huili Wang Zhanxu Yang Jie Sun Yu Cao;Fusheng Pan;Huili Wang;Zhanxu Yang;Jie Sun

作者机构：Key Laboratory for Green Chemical Technology of Ministry of EducationSchool of Chemical Engineering and TechnologyTianjin UniversityTianjin 300072China State Key Laboratory of Organic-Inorganic CompositesBeijing University of Chemical TechnologyBeijing 100029China College of ChemistryChemical Engineering and Environment EngineeringLiaoning Shihua UniversityFushun 113001China 

出 版 物：《Transactions of Tianjin University》 (天津大学学报（英文版）)

年 卷 期：2020年第26卷第4期

页      面：248-255页

核心收录：

学科分类：081702[工学-化学工艺] 0808[工学-电气工程] 08[工学] 0817[工学-化学工程与技术] 

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) 

主　　题：Mg ion battery FePS 3 Density functional theory Anode material 

摘      要：FePS3,a classical 2D layered material with transition metal phosphorous trichalcogenides,was investigated as an anode material for Mg ion *** 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 *** theoretical specific capacity of the FePS3 monolayer is 585.6 mA h/g with a relatively low average voltage of 0.483 V(***/Mg^2+),which is favorable to a high energy *** slight change in volume and good electronic conductivity of bulk FePS 3 are beneficial to electrode stability during cycling.