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• W2801181118 endingPage "7131" @default.
• W2801181118 startingPage "7125" @default.
• W2801181118 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 reactivity of its neighbor adsorption sites on carbonaceous material surface; (2) CuCl2 can provide additional active sites for Hg0 adsorption; (3) CuCl2 can provide Cl atoms for the oxidation of Hg0 into HgCl. Heterogeneous mercury oxidation over CuCl2-impregnated carbonaceous material surface includes four steps: Hg0 adsorption, Cl migration, HgCl2 formation, and HgCl2 desorption. HgCl2 formation is identified as the rate-limiting step of Hg0 oxidation on CuCl2-impregnated carbonaceous material surface." @default.
• W2801181118 created "2018-05-17" @default.
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• W2801181118 date "2018-05-10" @default.
• W2801181118 modified "2023-10-01" @default.
• W2801181118 title "Theoretical Study on Hg⁰ Adsorption and Oxidation Mechanisms over CuCl₂-Impregnated Carbonaceous Material Surface" @default.
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• W2801181118 doi "https://doi.org/10.1021/acs.energyfuels.8b00712" @default.
• W2801181118 hasPublicationYear "2018" @default.
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