屈文麒论文“Theoretical study on Hg0 adsorption and oxidation mechanisms over CuCl2-impregnated carbonaceous materials surface”被Energy&Fuels接收发表

Release time:2018-05-11

Description of Publication:In this work, the binding mechanism of Hg0 on CuCl2-impregnated carbonaceous materials surface was investigated using hybrid density functional theory (DFT).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 materials 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 materials 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 materials surface.

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