4d过渡金属掺杂石墨烯对HCN吸附行为的第一性原理研究

doi:10.11896/cldb.201904006

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Abstract Hydrogen cyanide (HCN) adsorption on graphene doped with Y, Zr, Nb, Mo, Tc, and Ru was investigated from first principles using density functional theory. Firstly, three kinds of HCN adsorption configurations were investigated, in which either the H, C or N atoms in HCN molecule were oriented towards the adsorption site, respectively. Secondly, compared the energy band structure of doped graphene before and after HCN adsorption. The results indicated that the band gaps of Mo-and Ru-doped graphene were all greater than 20% after HCN adsorption, and exhibited semiconductor behavior, indicating that the conductivity could be affected significantly. In addition, HCN adsorption processes in Mo-and Ru-doped graphene were further studied, the changes in the adsorption energies, band gaps, lattice constants, HCN charges, and bond lengths were discussed in more detail, and vibrational properties of Mo-and Ru-doped graphene were analyzed. This study suggested that Mo-and Ru-doped graphene were very sensitive to the adsorption of HCN, which could be useful materials for the development of HCN sensors.

Key words： graphene transition metals doping hydrogen cyanide adsorption first principles

Published: 11 March 2019

CLC number:

O793

Fund:This work was financially supported by the National Natural Science Foundation of China (11674037), the Natural Science Foundation of Liaoning Province (20180550102), the Science Foundation from Education Department of Liaoning Province (LQ2017005).

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	DONG Haikuan
	SHI Libin

Cite this article:

DONG Haikuan,SHI Libin. Investigation of Hydrogen Cyanide Adsorption Behavior on 4d Transition Metals Doped Graphene: First Principles Calculations[J]. Materials Reports, 2019, 33(4): 595-604.

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http://www.mater-rep.com/EN/10.11896/cldb.201904006 OR http://www.mater-rep.com/EN/Y2019/V33/I4/595

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