CO Oxidation Promoted by Gold Atoms Loosely Attached in AuFeO3- Cluster Anions

Time-of-flight mass spectrometry experiment shows that upon the interactions with carbon monoxide, the mass-selected AuFeO3- oxide cluster anions can evaporate neutral gold atoms in a hexapole collision cell and oxidize CO into CO2 in an ion trap reactor. The computational studies identify that the gold atom is loosely attached in the AuFeO3- cluster, and the different reaction channels can be attributed to different cluster velocities. The structure of the AuFeO3- cluster is very flexible, and the approach of CO induces significant geometrical and electronic structure changes of AuFeo(3)(-), which facilitates the exposure of the positively charged gold atom to trap and oxidize CO. The CO oxidation by the AuFeO3- cluster follows the Au-assisted Mars-van Krevelen mechanism, in which the direct participation of the surface lattice oxygen (O2-) is proposed.