冯世壕论文”Density Functional Theory Study of Mercury Adsorption on CuS Surface: Effect of Typical Flue Gas Components“被Energy & Fuels接收发表
发布时间：2019-02-16
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简介：Copper sulfide (CuS) has been proved to be a potential alternative to traditional sorbents for control of elemental mercury (Hg0) emissions downstream of the wet flue gas desulfurization (WFGD) systems. However, the detailed reaction mechanisms involved in Hg0 adsorption over CuS surface are still unclear. The density functional theory was applied to investigate Hg0 adsorption over CuS(001) surface. The results indicated that the chemisorption mechanism was responsible for Hg0 adsorption over CuS(001) surface. The formation of Hg？S and Hg？Cu bonds was confirmed by depicting the projected densities of states profiles. The binding energies of Hg0 suggested that the crystal surface with two sulfur terminations [labeled CuS(001)？S-2] exhibited a better Hg0 adsorption activity than the crystal surface with copper and sulfur terminations [labeled CuS(001)？Cu/S].
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