CO oxidation catalyzed by AlnPt (n = 1–11) clusters: A density functional theory simulations

Abstract

We have elucidated the details of mechanism of CO oxidation catalyzed by Al_nPt (n = 1–11) clusters through first-principle density-functional theory (DFT) calculations. These subnanometer species transform into reaction complexes which catalyze CO oxidation through a kind of mechanism, occurring via Langmuir-Hinshelwood path. It is shown that mixing two different metals (Al and Pt) can have beneficial effects on the catalytic activity. The alloyed Al_nPt clusters are proposed as effective nanocatalysts at lower temperatures (equal to room temperature). The adsorption of O₂, CO, and their coadsorption at various sites of neutral Al_nPt (n = 1–11) clusters have been modeled. It was found that in all situations, Pt sites are the catalytically active centers for CO but that for O₂ molecule is not the same result.