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

To effectively mitigate the dissolution of lithium polysulfides (Li2Sx) 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 Li2Sx species on an O-doped antimonene monolayer. Our results demonstrate that the O-doped antimonene mono-layer exhibits stronger adsorption for long-chain Li2Sx 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 Li2Sx species. The charge transfer analysis also revealed the strong chemical interactions between the Li2Sx 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. To effectively mitigate the dissolution of lithium polysulfides (Li2Sx) in the electrolyte, the search for an effective anchoring material is crucial.

Automated summary

In this study, the adsorption behavior of Li2Sx species on an O-doped antimonene monolayer was investigated using density functional theory (DFT) computations. It was found that the O-doped antimonene monolayer showed stronger adsorption for Li2Sx species, leading to enhanced adsorption energies. This improved adsorption effectively reduced the dissolution of lithium polysulfides and maintained the structural integrity of Li2Sx species. These findings suggest that the O-doped antimonene monolayer holds promise as an effective anchoring material for enhancing the performance of lithium-sulfur batteries.