Adsorption of Gas Molecules on Graphene Doped with Mono and Dual Boron as Highly Sensitive Sensors and Catalysts

Abstract

First-principle calculations have been investigated to study the adsorption of the molecules (SO2, CO, NH3, CO2, NO2, and NO) on the surface of mono boron (B) B-doped and dual B-doped graphene sheets to explore their potential applications as sensors. Our findings indicate that the adsorption of (CO and NH3) on B-doped graphene and (CO and SO2) on dual B-doped graphene are weak physisorption with adsorption energy between (0.128 to 0.810) eV. However, the adsorption of (CO2, NO2, SO2, and NO) on B-doped graphene and (CO2, NH3, NO and NO2) on dual B-doped graphene are strong chemisorption. The strong interaction of (CO2, NO2, SO2, and NO) on B-doped graphene and (CO2, NH3, NO and NO2) on dual B-doped graphene demonstrating that B-doped graphene and dual B-doped graphene could catalyse or activate, suggesting the possibility of B-doped graphene and dual B-doped graphene as a catalyst. Moreover, the energy gap of B-doped graphene and dual B-doped graphene is opened upon adsorption of (CO, CO2, NH3, NO, NO2 and SO2) in various ways. Our calculations demonstrate the feasibility of B-doped graphene may be a good sensor for (CO and NH3) and dual B-doped graphene could be a good sensor for (CO and SO2).