Catalytic activity of Pd ensembles incorporated into Au nanocluster for CO oxidation: A first-principles study |
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Authors: | DW Yuan ZR Liu |
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Institution: | College of Materials Science and Engineering, HuNan University, ChangSha, 410082, China |
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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+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+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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Keywords: | Gold cluster Pd ensembles CO oxidation Catalytic reaction First-principles calculation |
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