Ab initio studies of ethanol dehydrogenation at binary AuPd nanocatalysts

Abstract

Density Functional Theory (DFT) simulations have been performed to study ethanol anaerobic oxidation at 10-atom binary gold–palladium clusters with varying compositions, ranging from 0% to 100% gold content. For each case, we have studied the loss of two hydrogen atoms, the desorption of acetaldehyde, and recombination of hydrogen into gas-phase H2. The results show that alloying produces sizable changes in the reaction barriers and in the stability of the intermediate species, which are related to different intrinsic reactivities of palladium and gold.