Theoretical Investigation of the Adsorption of Nh3 on B-Doped Graphene
The geometrical structures, the electronic structures, and the NH3 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 NH3 adsorbed on pure and B-doped graphene, and the charge transfer between NH3 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 NH3 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 NH3 and graphene and change the transport properties of graphene.
D. M. Bi et al., "Theoretical Investigation of the Adsorption of Nh3 on B-Doped Graphene", Key Engineering Materials, Vols. 474-476, pp. 720-724, 2011