Abstract
CuCl2-modified carbonaceous materials have been regarded as a kind of mercury sorbent, but the Hg0 reaction mechanism over CuCl2-impregnated sorbent surface is still unclear. In this work, the binding mechanism of Hg0 on CuCl2-impregnated carbonaceous material surface was investigated using hybrid density functional theory (DFT). The results indicate that the dissociation mechanism is responsible for CuCl2 adsorption over carbonaceous material sorbent surface. The active chlorine species generated from CuCl2 adsorption can significantly enhance mercury adsorption over carbonaceous material sorbent surface. Hg0 adsorption over CuCl2-impregnated carbonaceous material surface is dominated by a chemisorption mechanism. Surface Cl and C atoms are identified as the active sites for Hg0 adsorption on CuCl2-impregnated carbonaceous material surface. CuCl2 plays an important role in mercury adsorption on CuCl2-impregnated carbonaceous materials. CuCl2 includes the following roles: (1) CuCl2 can increase the reacti...
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