title: Mechanisms of Elemental Mercury Transformation on α-Fe2O3(001) Surface from Experimental and Theoretical Study: Influences of HCl, O2, and SO2.
abstract: The reaction mechanisms of a mixture gas of HCl, O2, and SO2in Hg0adsorption on α-Fe2O3(001) surface are clarified by a group of adsorption experiments and theoretical calculations based on the density functional theory. The role of O2in removing Hg0is greatly influenced by the reaction temperature, meanwhile, the O atom coverage could affect the adsorption performance of Hg0. The dissociated O2competes with the active sites of Cl species on Fe surface at low temperature, however, at medium temperature HCl and O2could simultaneously facilitate the Hg0transformation. Combined with the theoretical calculations, the role of SO2and the probable pathways in removing Hg0are discussed. Lower concentration of SO2as well as HCl could dissociate on α-Fe2O3(001) surface, and the intermediates combine with gaseous Hg0, forming mercury-sulfur, mercury-chlorine compounds, and so forth. In addition, the different concentrations of SO2are also discussed, and the corresponding X-ray photoelectron spectroscopy analysis on contrasted samples is conducted to research the morphological characterization, providing a reliable basis for judging the probable pathways of Hg0transformation.
authors.affiliation: State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology , Wuhan 430074, China.
authors.forename: Ting
authors.initials: T
authors.lastname: Liu
authors.affiliation: China United Engineering Corporation , Bin an Road, 1060, Binjiang District, Hangzhou 310052, China.
authors.forename: Lucheng
authors.initials: L
authors.lastname: Xue
authors.affiliation: State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology , Wuhan 430074, China.
authors.forename: Xin
authors.identifier: 0000-0003-2599-784X
authors.initials: X
authors.lastname: Guo
authors.affiliation: State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology , Wuhan 430074, China.
authors.forename: Jia
authors.initials: J
authors.lastname: Liu
authors.affiliation: State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology , Wuhan 430074, China.
authors.forename: Yu
authors.initials: Y
authors.lastname: Huang
authors.affiliation: State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology , Wuhan 430074, China.
authors.forename: Chuguang
authors.initials: C
authors.lastname: Zheng
mesh_terms: D005290:Ferric Compounds; D005740:Gases / Q000737:chemistry; D008628:Mercury / Q000737:chemistry*; D008962:Models, Theoretical; D056951:Photoelectron Spectroscopy
chemical_list: D005290:Ferric Compounds; D005740:Gases; D008628:Mercury