CO oxidation on subnanometer AlPtn clusters

Using the CO oxidation as a chemical probe, we perform a comprehensive ab initio study of catalytic activities of subnanometer AlPtn (n = 1–3) clusters. A Langmuir–Hinshelwood (LH) mechanism is proposed, which offers insights into the fundamental mechanism for CO oxidation on nanosized AlPtn clusters. It is shown that mixing two different metals (Al and Pt) can have beneficial effects on the catalytic activity. The alloyed AlPt2 cluster is proposed as the best effective nanocatalyst.