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- Title
A Quantum-Chemical Study of Dissociation of H<sub>2</sub> Molecule on Palladium Clusters.
- Authors
Matsura, V. A.; Panina, N. S.; Potekhin, V. V.; Ukraintsev, V. B.; Khokhryakov, K. A.; Platonov, V. V.; Tatsenko, O. M.; Panin, A. I.
- 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.
- Subjects
HYDROGEN; NONMETALS; ATOMIC hydrogen; PHYSICAL &; theoretical chemistry; CHEMISTRY; ABSORPTION
- Publication
Russian Journal of General Chemistry, 2004, Vol 74, Issue 7, p975
- ISSN
1070-3632
- Publication type
Article
- DOI
10.1023/B:RUGC.0000045849.54881.4f