【摘 要】
：
Effectively trapping lithium polysulfide(Li2Sx)species on host materials is an effective method to suppress the polysulfide shuttle,thus enhancing the cycli
【机 构】
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College of Chemistry and Chemical Engineering,Harbin Normal University,Harbin 150025,China
【出 处】
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第八届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
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.
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