Tuning the CO Dissociation Barriers by Low-Dimensional Surface Alloys

Abstract

We explored the possibility of engineering the reactivity of a stepped rhodium surface for dissociation of carbon monoxide with the help of density functional theory calculations. Our results indicate that decorating the Rh step edges with late transition metals allows one to tune the local reaction barrier for nearly 2.5 eV. In the case of Ir@Rh(533), we predict at the same time a weaker adsorption in the final state and a lower dissociation barrier, which might help to overcome the poisoning problem in a realistic application.