Adsorption and dissociation of H2O on Zr(0Â 0Â 0Â 1) with density-functional theory studies

The adsorption and dissociation of isolated H2O molecule on Zr(0 0 0 1) surface are investigated by using density-functional theory calculations. It is shown that the flat adsorption states on the top site are dominated by the 1b1-d band coupling, insensitive to the azimuthal orientation. The diffusion between adjacent top sites reveals that the water molecule is very mobile on the surface. For the upright adsorption configuration on the bridge site, the surface → water charge transfer occurring across the Fermi level plays an important role. The dissociation of H2O on Zr(0 0 0 1) surface is very facile, in good accordance with the attainable experimental results.