DFT Study of adsorption and diffusion of H2O and related species on Cu(100) surfaces

Abstract

An extensive study of adsorption and diffusion of O, O2, OH and H2O on Cu(100) surfaces was performed by means of DFT calculations. The adsorption distances and energies of the different species on top, hollow and bridge sites of the Cu(100) surface were calculated in order to elucidate preferential adsorption sites. All these calculations were done in conjunction with a study of charge distribution. The O, O2 and OH species, were found to adsorb preferentially on hollow, while H2O was found to adsorb on top, through the oxygen atom. Also, diffusion of each species from the most stable adsorption site to the nearest neighbouring site was studied in order to obtain diffusion barriers and diffusion velocity values. The diffusion of H2O and OH was found to be faster than the other species, whereas the O2 molecule was the lowest.