Theoretical study of hydrogen dissociative adsorption on the Cu(110)surface

摘要

We have calculated the six-dimensional(6D)potential energy surface for H_2 in front of a frozen Cu(110)surface using density functional theory for 22 H_2-surface configurations and the corrugation reducing procedure to interpolate between them.We carry out classical trajectory calculations on the dissociative adsorption process and find excellent agreement with measurements.We find that it is of prominent importance to account for the rovibrational state distribution in the incident H_2 beam.A straightforward analysis leads to the conclusion that the motion along the surface does not play an appreciable role in the dynamics whereas the dynamical role of molecular rotation is crucial.The latter fact precludes any interpretation of dissociation in terms of a static concept such as"barrier distributions."