Density functional theory study of mercury adsorption and oxidation on CuO(111) surface

The structures and electronic properties of Hg, HgCl, and HgCl2 adsorption on CuO(111) 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(111) 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 HgCl2 with the molecular modes. The mercury oxidation reaction of Hg-0 on CuO(111) 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(111) surface is likely the dominant interaction pathway. (C) 2014 Elsevier B.V. All rights reserved.