652 / 2019-04-16 14:44:30

Theoretical study of hydrocarbon functional groups on elemental mercury adsorption on carbonaceous surface

DFT, Mercury, Hydrocarbon, Carbonaceous surface, Adsorption

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The interaction between Hg0 and carbonaceous surface containing hydrocarbon functional groups (HFG) is investigated by DFT calculations. The carbonaceous surface is represented by a cluster model consisting of a nine-fused benzene ring. HFG is expressed by molecular formulas of CxHy (x=1, 2; y=1, 2, 3…6). All possible approaches of HFG are carried out to evaluate the effect on mercury adsorption. The results indicate that the adsorption of HFG can increase the activity of its neighboring carbon atoms. In addition, the number of carbon atoms and hydrogen atoms on the HFG has great influence on adsorption characteristics. The effect of HFG on Hg0 adsorption on a carbonaceous surface is complicated. The mercury adsorption property depends on the adsorption position of mercury atom. When mercury atom is adsorbed by both HFG and carbonaceous surface, the mercury adsorption is determined by HFG, carbonaceous surface and carbon ring. When mercury atom is only adsorbed by carbonaceous surface, the behaviors of HFG neighboring and next-nearest neighboring carbon atoms on the carbonaceous surface determine the mercury adsorption.