Catalytic activity of Pd ensembles incorporated into Au nanocluster for CO oxidation: A first-principles study

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+O2→CO2+OCO+O2→CO2+Ovia   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+O2→CO2+OCO+O2→CO2+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.

► Our results reveal the mechanism of CO oxidation on PdAu nanocatalysts.
► Pd monomer, dimer, or trimer can significantly catalytic activity of Au facet.
► “Ensemble effects” is theoretically studied on PdAu cluster for CO oxidation firstly.
► Our calculations are important for designing and synthesizing Au-base nanocatalysts.