Hydrogen Adsorption on Stepped Surfaces of Metal Nickel

The chemisorption of gas molecules on transition-metals' surfaces has been an attractive field due to its importance in understanding the mechanisms of catalytic reactions. In the present paper the adsorption of hydrogen on nickel stepped surfaces (210), (211), (311), (410), (511), (977) and the low-index surfaces are studied with the embedded-atom model (EAM) many-body potentials which are based on density functional theory. The stable adsorption sites of hydrogen atoms are determined by the adsorption energies. The calculated results show that there exist more active adsorption sites near the steps. It is found that the stepped surfaces affect the adsorption properties of hydrogen seriously. The dissociative adsorption pathways of hydrogen molecules on the different nickel surfaces are also investigated. The results calculated in the present paper are in good agreement with the available experiment data and other theoretical values.