Energetics, structural and magnetic ordering of H/Fe/M(0Â 0Â 1), (M=Cu, Ag) systems

►The adsorption of H on transition metal surfaces is of a great interest in catalysis and metallurgy. ►Copper and silver substrates enhance the adsorption energy as compared to that of the H/Fe(0 0 1). ►Reduction of the magnetism for surface layers occurs due to the hybridization of H s band and Fe d bands.