HYDROGEN ADSORPTION ON THE (100) SURFACES OF RHODIUM, PALLADIUM AND SILVER

Abstract

The adsorption of atomic hydrogen on the (100) surfaces of face-centered-cubic rhodium, palladium and silver has been studied using ab-initio density-functional calculations (including generalized gradient corrections). At the example of Rh(100) we present detailed investigations of the influence of the nonlocal corrections to the exchange-correlation functional on the stable geometries and the energies of adsorption. We also study the influence of the adsorbate on the relaxation of the substrate. Chemical trends are studied along the series Rh–Pd–Ag.