Theoretical investigation of the adsorption of NH_3 on B-doped graphene

摘要

The geometrical structures, the electronic structures, and the NH_3 adsorption properties of pure and B-doped graphene have been investigated using density-functional theory. The density of states (DOS) of pure and B-doped graphene, the adsorption configurations and the adsorption energies of NH_3 adsorbed on pure and B-doped graphene, and the charge transfer between NH_3 and B-doped graphene have been calculated in details. The results indicate that boron doping can enhance the DOS at the Fermi level and slightly enhance the physical adsorption of NH_3 on the surface of graphene. Furthermore, the doping of boron can result in the charge redistribution of graphene, which can induce the charge transfer between NH_3 and graphene and change the transport properties of graphene.