The quantum-chemical basis of the catalytic reactivity of transition metals

Abstract

State of the art computational quantum-chemical methods enable the modelling of catalytically active sites with an accuracy of relevance to chemical predictability. This opens the possibility to predict reaction paths of elementary reaction steps on catalytically active surfaces. The results of such an approach are illustrated for a few dissociation and association reactions as they occur on transition metal surfaces. Examples to be given concern CO dissociation, carbon-carbon coupling and NH 3 oxidation. Reaction paths appear to be controlled by the principle of minimum surface atom sharing.