Abstract
The local reactivity of small Pdn cluster with n=3, 7 and 10 supported by Au(1 1 1) has been studied by calculating atomic hydrogen and CO adsorption energies as a microscopic probe. The calculations are based on density functional theory within the generalized gradient approximation. The Pd clusters turn out to interact less strongly with adsorbates than corresponding pseudomorphic Pd overlayers on Au which is a consequence of the reduced atomic distances in the clusters together with the cluster–support interaction. Our results provide a consistent microscopic explanation for the hydrogen evolution rate found in recent STM experiments.
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