A quantum-chemical study of dissociation of H2 molecule on palladium clusters

The mechanism of the reaction of Pd-n clusters with an H-2 molecule was suggested on the basis of DFT B3LYP/HW calculations. The catalytic center in an elementary event of the process is one of the vertices of the Pd-n cluster; spillover of hydrogen atoms along the cluster edges results in the formation of a stable PdnH2 complex with a significant energy gain in the case of the singlet reaction channel. In such a mechanism, the cluster size should not significantly affect the reaction up to a certain moment; therefore, when simulating processes involving large clusters, we can restrict ourselves to relatively small sites of their surface.