The Dopant Aluminum Enhances CO Oxidation Catalyzed by Subnanometer Small Palladium Clusters: A DFT Study

Abstract

We have elucidated the mechanism of CO oxidation catalyzed by AlPd_n (n = 1–3) clusters through first-principle density-functional theory (DFT) calculation. It is found that these subnanometer species transfer into reaction complexes which catalyzes CO oxidation through two different mechanisms, occurring via Langmuir-Hinshelwood paths. It is shown that mixing two different metals (Al and Pd) can have more beneficial effects than pure palladium on the catalytic activity and the alloyed AlPd₂ cluster is proposed as the best effective nanocatalysts.