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

Abstract

Effectively trapping lithium polysulfide (Li₂S_x) 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 Li₂S_x clusters on a phosphorene monolayer. Our results reveal that all the Li₂S_x 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.