A Quantum-Chemical Study of Dissociation of H2 Molecule on Palladium Clusters |
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| Authors: | V. A. Matsura N. S. Panina V. V. Potekhin V. B. Ukraintsev K. A. Khokhryakov V. V. Platonov O. M. Tatsenko A. I. Panin |
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| Affiliation: | (1) St. Petersburg State Institute of Technology, St. Petersburg, Russia;(2) Russian Research Institute of Experimental Physics, Russian Nuclear Center, Sarov, Nizhni Novgorod oblast, Russia;(3) St. Petersburg State University, St. Petersburg, Russia |
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| Abstract: | The mechanism of the reaction of Pdn clusters with an H2 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 Pdn 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. |
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