Theoretical Investigation of the Adsorption of Nh₃ on B-Doped Graphene

Abstract:

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.

• Periodical: Key Engineering Materials (Volumes 474-476)
• Pages: 720-724
• DOI: https://doi.org/10.4028/www.scientific.net/KEM.474-476.720
• Online since: April 2011
• Authors: Dong Mei Bi, Liang Qiao, Xiao Ying Hu, Wen Zhi
• Keywords: Adsorption, Density Function Theory (DFT), Graphen

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