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• W1979769884 abstract "► Density functional theory is used to investigate the adsorption mechanism. ► The possible approaches of SO 2 adsorption on carbonaceous surface are considered. ► Effects of SO 2 on Hg adsorption capacity on carbonaceous surface are studied. ► Adsorption energies, bond length, and Mulliken total atomic charges are calculated. Density functional theory calculations were performed to investigate the effect of SO 2 on mercury adsorption on a carbonaceous surface. The carbonaceous surface is represented by a six-fused benzene ring model in which the edge atoms on the upper side are unsaturated to simulate the active sites. All of the possible approaches in which SO 2 was adsorbed on the edge sites of the carbonaceous surface were considered to examine their effects on Hg adsorption. The results indicated that SO 2 adsorptions on the carbonaceous surface with OO approach and OS approach are thermally favorable. The effects of SO 2 on Hg adsorption are complicated, which depends on the SO 2 concentration in flue gas. The adsorption of SO 2 increases the adsorption capacity of the carbonaceous surface for Hg 0 by increasing the activity of its neighbor sites. However, higher concentrations of SO 2 decrease the Hg adsorption capacity since SO 2 competes for the activate sites on the carbonaceous surface." @default.
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• W1979769884 date "2012-03-01" @default.
• W1979769884 modified "2023-10-01" @default.
• W1979769884 title "Effect of SO2 on mercury binding on carbonaceous surfaces" @default.
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• W1979769884 doi "https://doi.org/10.1016/j.cej.2012.01.023" @default.
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