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

Author:

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

Abstract

AbstractFePS3, 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.

Publisher

Springer Science and Business Media LLC

Subject

Multidisciplinary

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3