Potential energy surface of H2O on Al{111} and Rh{111} from theoretical methods

Abstract

The potential energy surfaces of molecular water on the Al{111} and on the Rh{111} metal surfaces have been investigated using density functional theory. Similar landscapes were found on both surfaces. In the only minimum found, the water molecule is monocoordinated to the surface via the oxygen atom (top configuration) with its plane nearly parallel to the surface. The maxima are around the bridge and hollow configurations and no local minima or maxima were found. Along the investigated minimum energy pathways, no strong preferential orientation of the water dipole was found, as long as the molecular plane is nearly parallel to the surface.