Density Functional Theory Study of Mercury Adsorption on CuS Surface: Effect of Typical Flue Gas Components

Résumé fourni par la source

Copper sulfide (CuS) has been proved to be a potential alternative to traditional sorbents for control of elemental mercury (Hg 0 ) emissions downstream of the wet flue gas desulfurization (WFGD) systems. However, the detailed reaction mechanisms involved in Hg 0 adsorption over CuS surface are still unclear. The density functional theory was applied to investigate Hg 0 adsorption over CuS(001) surface. The results indicated that the chemisorption mechanism was responsible for Hg 0 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 Hg 0 suggested that the crystal surface with two sulfur terminations [labeled CuS(001)–S-2] exhibited a better Hg 0 adsorption activity than the crystal surface with copper and sulfur terminations [labeled CuS(001)–Cu/S]. Moreover, the adsorption of the flue gas components downstream of WFGD (oxygen, sulfur dioxide, and water vapor) was studied to understand the effect of the flue gas components on Hg 0 adsorption over CuS surface. The slight competitive adsorption further identified the negligible influence of oxygen, sulfur dioxide, and water vapor on Hg 0 adsorption in previous experiments.

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