Mercury Species and SO2 Adsorption on CaO(100)

First principles-based quantum mechanical tools based upon Density Functional Theory were used to investigate the binding mechanism of Hg species and SO2 on CaO(100) surfaces for parallel and perpendicular orientations. One-fold, 2-fold and 3-fold high symmetry adsorption sites have been examined for the species, Hg-0, SO2, HgCl, HgCl, and HgO. It has been discovered that HgCl, HgCl2, and SO2 are strongly adsorbed on the CaO(100) surface at 0.125 ML coverage with chemisorption as the likely adsorption mechanism. Binding energies of Hg-0 are minimal indicating a physisorption mechanism.