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

Yu Cao; Fusheng Pan; Huili Wang; Zhanxu Yang; Jie Sun

doi:10.1007/s12209-020-00253-9

Transactions of Tianjin University ›› 2020, Vol. 26 ›› Issue (4) : 248 -255. DOI: 10.1007/s12209-020-00253-9

Research Article

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

Yu Cao ¹
, Fusheng Pan ¹^,²
, Huili Wang ¹
, Zhanxu Yang ³^,^d
, Jie Sun ¹^,²^,^e

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¹ Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology, Tianjin University, 300072, Tianjin, China

² State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 100029, Beijing, China

³ College of Chemistry, Chemical Engineering and Environment Engineering, Liaoning Shihua University, 113001, Fushun, China

^d yangzhanxu@lnpu.edu.cn

^e jies@tju.edu.cn

Zhanxu Yang is a professor and the director of College of Chemistry, Chemical Engineering and Environmental Engineering in Liaoning Shihua University. He received his Ph.D. from Beijing University of Chemical Technology in 2009. As Principal Investigator in the field of electrochemistry, he has actively led and participated in the research of energy storage materials, catalytic materials, and petroleum processing aids.

Jie Sun is a professor at the Tianjin University, China. She earned her Ph.D. from the Beijing University of Chemical Technology and then worked as a postdoctoral at the Stanford University. Her current research interests focus on the development of multifunctional nanomaterials for energy conversion and storage, including Li-ion, Na-ion, K-ion, and Mg-ion batteries, lithium–sulfur batteries, as well as electrocatalysis.

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Abstract

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/Mg²⁺), which is favorable to a high energy density. The slight change in volume and good electronic conductivity of bulk FePS₃ are beneficial to electrode stability during cycling.

Keywords

Mg ion battery / FePS₃ / Density functional theory / Anode material

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Yu Cao, Fusheng Pan, Huili Wang, Zhanxu Yang, Jie Sun. Density Functional Theory Calculations for the Evaluation of FePS₃ as a Promising Anode for Mg Ion Batteries. Transactions of Tianjin University, 2020, 26(4): 248-255 DOI:10.1007/s12209-020-00253-9

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