Abstract
Abstract The structures and electronic properties of Hg, HgCl, and HgCl 2 adsorption on CuO(1 1 1) surface have been determined using density functional theory with the generalized gradient approximation. After optimization, a small adsorption energy of 27.4 kJ mol −1 is found when the Hg atom on the CuO(1 1 1) surface, which infers Hg 0 is weakly physisorbed at the surface of the CuO. The adsorption configurations of HgCl, Cl 2 and HCl are the dissociative modes, but HgCl 2 with the molecular modes. The mercury oxidation reaction of Hg 0 on CuO(1 1 1) surface via Cl 2 and HCl are examined and the activation barrier are 14.44 and 2.57 kJ mol −1 , respectively. It is indicated that the oxidation reaction of Hg 0 via HCl on the CuO(1 1 1) surface is likely the dominant interaction pathway.
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