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

To effectively mitigate the dissolution of lithium polysulfides (Li₂S) 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 species on an O-doped antimonene monolayer. Our results demonstrate that the O-doped antimonene mono-layer exhibits stronger adsorption for long-chain Li₂S 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 species. The charge transfer analysis also revealed the strong chemical interactions between the Li₂S 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.