The first-principles study of the adsorption of NH3, NO, and NO2gas molecules on InSe-like phosphorus carbide

Abstract

The adsorption of environmental gas molecules,i.e., NH3, NO, and NO2on the γ-PC surface has been studied using first-principles calculations. The lowest-energy configurations of these molecules on the γ-PC surface were found and the adsorption energies were calculated. The NH3, NO, and NO2molecules were found to be physisorbed on the γ-PC surface. The analysis of the charge transfer between the molecules and the surface predicted NH3and NO as donors to γ-PC, while NO2acted as an acceptor to γ-PC. Remarkable changes in the band structure of γ-PC were found upon the adsorption of NO2on its surface. In addition, significant modulations in the work function of γ-PC were observed after the adsorption of NH3and NO.