Computational study of the adsorption of benzene and hydrogen on palladium–iridium nanoalloys

Abstract The preferred chemisorption sites on a variety of palladium–iridium nanoalloys are determined for benzene and hydrogen molecules. Available sites on the surface of the nanoalloys are explored using a random-search method, directly at the density functional level of theory. These searches successfully reveal the site preference for benzene and significant nanosize effects in the chemisorption of hydrogen. It is hoped that through the study of the chemisorption properties of Pd–Ir nanoalloys, complex catalytic processes, such as tetralin hydroconversion and the preferential oxidation of CO, can be better understood.