Adsorption of mercaptopyridine on the surface of Al- and B-doped graphenes: Theoretical study

Abstract

We used first principles density functional theory (DFT) to study the adsorption of mercaptopyridine molecule (as an important intermediate) on the surface of pristine as well as Al- and B-doped graphene sheets. Different possible configurations have been considered for adsorption on both sheets. The resulted electronic structure of each adsorbed system is noticeably different. Our results revealed very weak adsorption on the surface of pristine graphene while relatively high adsorption was achieved by using Al-doped graphene at proper configuration. The adsorption on the surface of B-doped graphene is considerable at proper configuration but is lower than that of Al-doped graphene. Furthermore we analyzed the parameters of electronic structures, the net charge transfer, and orbital analyses including the HOMO-LUMO distributions and also density of states (DOSs) for all possible configurations. As a result, we introduce Al- and B-doped graphenes as hopeful surfaces for adsorption of MP molecule for different purpose.