Effective CO oxidation on endohedral gold-cage nanoclusters

Ab initio calculations are performed to study the CO oxidation on six endohedral gold-cage clusters (W@Au-12, Nb@Au-13, Zr@Au-14, Sc@Au-15, Ca@Au-16, and Na@Au-17). The calculations suggest that three clusters (Nb@Au-13, Zr@Au-14, and Sc@Au-15) can be very effective nanocatalysts. The reaction energy barriers are lower than those associated with either bare gold clusters or gold surfaces and are comparable to those associated with the support Au clusters. The effective CO oxidation can be attributed to the charge transfer from the dopant to the gold cage, the low coordination number for gold atoms on the cages, as well as the fluxionality of the cage.