Abstract
The CO adsorption on Pd, Pd 2 and Pd 4 small clusters was studied using density functional methods; the theoretical results obtained here were compared with experimental vibration frequencies of CO adsorbed on supported Pd-nanoparticles. The results indicate that the CO adsorption over Pd 2 and Pd 4 clusters give CO vibration frequencies values closed to the experiment values. Also, the theoretical results for the threefold hollow sites were compared with other nanoclusters, with n>50 atoms, where the Pd 4 cluster also give values closed to the experiment. According with the results, two and four atoms small clusters could be used to model the active interaction sites between a gas molecule like CO and Pd nanoparticle.
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