Theoretical investigation of ozone adsorption on metal free element doped boron nitride monolayers.

Ozone in the troposphere poses significant environmental and health risks, contributing to global warming and being linked to respiratory diseases, making it critical to find effective methods to remove ozone from the atmosphere. This study investigates the adsorption of ozone on boron nitride (BN) monolayers doped with metal-free elements, specifically carbon, silicon, oxygen, and phosphorus, using first-principles calculations based on Density Functional Theory (DFT). Our results showed that ozone adsorbed on boron nitride doped with carbon exhibited physisorption and had an adsorption energy of -0.

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 (LiS) 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 LiS species on an O-doped antimonene monolayer. Our results demonstrate that the O-doped antimonene mono-layer exhibits stronger adsorption for long-chain LiS species compared to the pristine antimonene monolayer, resulting in enhanced adsorption energies.

Li-doped beryllonitrene for enhanced carbon dioxide capture.

In recent years, the scientific community has given more and more attention to the issue of climate change and global warming, which is largely attributed to the massive quantity of carbon dioxide emissions. Thus, the demand for a carbon dioxide capture material is massive and continuously increasing. In this study, we perform first-principle calculations based on density functional theory to investigate the carbon dioxide capture ability of pristine and doped beryllonitrene.