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- W2023248658 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+O2→CO2+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+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." @default.
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- W2023248658 date "2011-06-01" @default.
- W2023248658 modified "2023-09-25" @default.
- W2023248658 title "Catalytic activity of Pd ensembles incorporated into Au nanocluster for CO oxidation: A first-principles study" @default.
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- W2023248658 doi "https://doi.org/10.1016/j.physleta.2011.05.005" @default.
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