A first-principles study of gas molecule adsorption on two-dimensional borophene

Abstract

The effect of two-dimensional borophene on the adsorption properties of gas molecules was studied by first-principles method. The adsorption energies of gas molecule on the four adsorbed site were first computed. Through compare these adsorption energies of different adsorbed site, the most stable of adsorption configuration were determined. In order to confirm the interaction mechanism of gas molecule and borophene, the charge population of borophene-gas molecule were computed. The calculated shows that the CO, NO and NO2 molecule are adsorbed on the borophene nanosheet with chemical adsorption. The further charge population analysis of the borophene-CO and the borophene-NO adsorption system shows that the electrons transfer from borophene nanosheet to CO and NO molecule. It is can be seen that the borophene acts as electron donor and gas molecule acts as electron acceptor. Based on the above the calculation and analysis, we concluded that the borophene materials is an excellent candidates to detect gas molecules.