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 H2 as a diffusion-controlled process from the bulk and the influence on adsorption properties due to a H sub-surface phase very near to the adsorbed phase were considered. Our semiempirical molecular orbital approach allows us to analyze the results from an electronic structure perspective, showing that in general the H–Ni bond is weakened by the presence of the H sublayer.