Chemisorption of small molecules on palladium in terms of local density functional calculations

The d8 transition metals are important industrial catalysts for a number of reactions. In this work we focus on palladium catalysts in order to explain the difference in their behavior between the dissociation of methanol and ethanol. As a first step toward understanding those systems, we investigate the electronic origins of chemisorption using first principle electronic structure theory. Through the modeling of Pd clusters with adsorbates, mechanisms for chemisorption are proposed. We also speculate that s-hybridization promotes the formation of a more stable pi-complex, and that alloying may be useful in the development of dissociation catalysts for ethanol.