Oxygen-doped antimonene monolayer as a promising anchoring material for lithium–sulfur batteries: a first-principles study

Abstract

To effectively mitigate the dissolution of lithium polysulfides (Li₂S_x) in the electrolyte, the search for an effective anchoring material is crucial. In this study, we employed density functional theory (DFT) computations to investigate the adsorption behavior of long-chain Li₂S_x species on an O-doped antimonene monolayer. Our results demonstrate that the O-doped antimonene mono-layer exhibits stronger adsorption for long-chain Li₂S_x species compared to the pristine antimonene monolayer, resulting in enhanced adsorption energies. This improved adsorption effectively curtails the dissolution of lithium polysulfides and preserves the structural integrity of the Li₂S_x species. The charge transfer analysis also revealed the strong chemical interactions between the Li₂S_x species and the O-doped antimonene monolayer. These findings suggest that the O-doped anti-monene monolayer holds promise as an effective anchoring material for enhancing the performance of lithium–sulfur batteries.