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Adsorption of Cadmium (Cd), Mercury (Hg), and Lead (Pb) Metal Atoms on the Graphene and Heteroatom Doped Graphene Surfaces: A DFT Study
نویسندگان :
HamidReza Ghenaatian ( دانشگاه جهرم ) , Mehdi Shakourian-Fard ( دانشگاه صنعتی بیرجند ) , Vali Alizadeh ( دانشگاه گرمسار )
کلید واژه ها :
Graphene،Heteroatom Doped Graphene،DFT
چکیده مقاله :
The adsorption of toxic heavy metals (THMs), including cadmium (Cd), mercury (Hg), and lead (Pb) on the graphene (G) and six sulfur and nitrogen/sulfur co-doped graphene surfaces (G@1N@1S, G@1N@2S, G@2N@1S, G@1S, G@2S, G@3S) has been studied using electronic structure methods. The doping of graphene surface with the nitrogen and sulfur atoms increases the adsorption energies of THMs. The strongest interaction is seen with adsorption of Pb atom on the surfaces, following the order Pb> Cd> Hg and is confirmed by the atoms in molecules (AIM) analysis. The free energy of adsorption calculation shows that the adsorption process of Pb atoms on the surfaces is exothermic and proceeds spontaneously, while the nature of adsorption of Cd and Hg atoms is endothermic. Significant changes in the electronic structure of the surfaces are seen with adsorption of THMs. A significant change in the HOMO-LUMO energy gap (Eg) of the surfaces is observed with adsorption of Pb atoms, in contrast to Cd and Hg atoms counterparts.
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