The effect of double-doped (B, N) on graphene’s N2O4 gas adsorption performance: an ab initio study

Abstract

In the modern era, there is a pressing need to develop potential gas adsorbents to reduce the toxic gases produced by modern technology in the environment. In this project, we have investigated 2D graphene and double-doped (B, N) nanosheets for adsorption of N₂O₄ gas. We used density functional theory calculations to examine how N₂O₄ gas interacts with pure graphene, doubly boron, nitrogen, and boron-nitrogen-doped graphene sheets. We study the geometrical structure changes, cohesive energy, electronic property, and optical property to assess the stability of the sheets and complex structures, as well as their adsorption ability. Upon analyzing the adsorption energy, we observe an increase in adsorption energies for all the doped nanosheets undergoing N₂O₄ gas adsorption. The band structure analysis reveals a change in the band gap due to doping and gas adsorption, suggesting an interaction between the gas and the nanosheets. The optical properties analysis primarily reveals the highest values in the X-ray region; however, the analysis of the change in intensity peaks and shifting in the UV region for all structures confirms the interaction between the N₂O₄ gas and the adsorbent.