Adsorption and absorption of H on Ni(111): A theoretical study based on molecular orbitals

The adsorption of monoatomic H on Ni(111) was studied theoretically, taking into account the possibility of H diffusion and eventual incorporation of H as an interstitial. The desorption Of H-2 as a diffusion-controlled proce ss from the bulk and the influence on adsorption properties due to a H subs urface phase very near to the adsorbed phase were considered. Our semiempir ical molecular orbital approach allows us to analyze the results from an el ectronic structure perspective, showing that in general the H-Ni bond is we akened by the presence of the H sublayer.