The CO chemisorption on some active sites of Pd clusters: A DFT study

The CO adsorption on Pd, Pd2 and Pd4 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 Pd2 and Pd4 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 Pd4 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.