Adsorption of H2O,OH, and O on CuCl(111) Surface: A Density Functional Theory Study

The adsorption of H2O molecule and its dissociation products, O and OH, on CuCl(111) surface was studied with periodic slab model by PW91 approach of GGA within the framework of density functional theory. The results of geometry optimization indicate that the top site is stable energetically for H2O adsorbed over the CuCl(111) surface. The threefold hollow site is found to be the most stable adsorption site for OH and O, and the calculated adsorption energies are 309.5 and 416.5 kJ/mol, respectively. Adsorption of H2O on oxygen-precovered CuCl(111) surface to form surface hydroxyl groups is predicted to be exothermic by 180.1 kJ/mol. The stretching vibrational frequencies, Mulliken population analysis and density of states analysis are employed to interpret the possible mechanism for the computed results.