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 result...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 H20 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.展开更多
基金ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.10676007）, the Science and Technology Foundation of Fuzhou University （No.2005-XQ-03） and the Key Fund of the Government of Fujian Province （No.2005HZ01-2-6）.
文摘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 H20 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.
