Phosphorene as a promising anchoring material for lithium-sulfur batteries:a computational study

摘要：

　　Effectively trapping lithium polysulfide(Li2Sx)species on host materials is an effective method to suppress the polysulfide shuttle,thus enhancing the cycling stability of Li–S batteries.In this work,by means of density functional theory(DFT)computations,we explore the adsorption and diffusion of various Li2Sx clusters on a phosphorene monolayer.Our results reveal that all the Li2Sx species can moderately bind with phosphorene,exhibit ultrahigh diffusivity along the zigzag direction,and enhance the electrical conductivity of phosphorene.Given these exceptional properties,it is expected that phosphorene can be utilized as a promising anchoring material for high-efficiency Li–S battery cathodes.

作者: Jingxiang Zhao Yongan Yang Ram S.Katiyar Zhongfang Chen

作者单位: College of Chemistry and Chemical Engineering,Harbin Normal University,Harbin 150025,China;Departmen Department of Chemistry and Geochemistry,Colorado School of Mines,Golden,CO 80401,USA Department of Physics,Institute of Functional Nanomaterials,University of Puerto Rico,Rio Piedras Ca Department of Chemistry,Institute of Functional Nanomaterials,University of Puerto Rico,Rio Piedras

会议类型: 国内会议

会议名称: 第八届国际分子模拟与信息技术应用学术会议

会议地点: 大连

会议语种:英文

页码: 271-277

在线出版日期: 2016-09-24（万方平台首次上网日期，不代表论文的发表时间）