Abstract
We investigated the catalytic activity of Pd atoms incorporated into Au(111) facet through first-principles calculations, and found that the Pd monomer, dimer, and trimer are highly reactive for the reaction of CO + O 2 → CO 2 + O via association mechanism, in which an intermediate state (OOCO) is formed. Significantly, a low energy barrier (0.19–0.32 eV) was found for the formation of OOCO. The atomic oxygen left by CO + O 2 → CO 2 + O reaction can be removed by another CO on Pd-decorated Au cluster via Langmuir–Hinshelwood or Eley–Rideal mechanism. Our studies indicate Pd ensembles incorporated into Au(111) facet markedly improve the catalytic activity of gold nanocluster.
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