Adsorption of hydrogen atoms on Pd (211), (311) and (511) stepped defective surfaces

Abstract

Using embedded-atom-method potential for Pd and MORSE potential for the interaction between H and Pd atoms, the adsorption properties of H atoms on Pd (211), (311) and (511) stepped defective surfaces were calculated systematically. For Pd (311) surface, it is found that the four-fold hollow sites H 4 are the preferable sites for H atoms being adsorbed on these Pd defective surfaces. The sites H 4 are the most stable adsorbed sites and the three-fold hollow sites H f and H h are metastable ones. The calculated results are in reasonable agreement with the HREELS experiment results. For the (211) and (511) stepped defective surfaces of Pd, our calculation shows that the most stable adsorption sites are H 5 and H 2 respectively, both of them are four fold hollow sites.