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CO oxidation on cu-doped Ag clusters

Theoretical Chemistry Accounts, ISSN: 1432-881X, Vol: 132, Issue: 2, Page: 1-6
2013
  • 10
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  • 4
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Metrics Details

  • Citations
    10
    • Citation Indexes
      10
  • Captures
    4

Article Description

Abstract The CO oxidations on neutral and negatively charged isolated Ih-AgCu clusters have been investigated by density functional theory calculations. The Ih-AgCu is relatively more stable than the Ih-Ag. CO and/or O molecules are more easily adsorbed on AgCu clusters than on Ag. CO preadsorption on AgCu increases the capacity of CO + O coadsorption. The configurations of CO + O coadsorptions affect first energy barrier (Ea), and excess charges improve CO oxidations for most coadsorption configurations of CO + O coadsorptions on AgCu clusters. The AgCu appears to be a good candidate for CO oxidation catalyst. © Springer-Verlag Berlin Heidelberg 2012.

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