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Activation of molecular hydrogen on platinum nanoparticles: Quantum-chemical modeling


The interaction of molecular hydrogen with platinum clusters of different size has been modeled by the density functional theory method within the generalized gradient approximation (GGA). The cluster size turns out to have little effect on the interaction energy, whereas the effect of the cluster structure is rather significant. The most efficient interaction with hydrogen is observed for clusters with a structure resembling the crystal structure of platinum metal. In such clusters, the hydrogen molecule is attached to its surface without a barrier. Configurations with the bidentate hydrogen coordination are the most stable ones. The H atoms can migrate over the cluster surface, overcoming moderate potential barriers of ∼0.3–0.4 eV.

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Original Russian Text © A.S. Zyubin, T.S. Zyubina, Yu.A. Dobrovol’skii, V.M. Volokhov, Z.G. Bazhanova, 2011, published in Zhurnal Neorganicheskoi Khimii, 2011, Vol. 56, No. 8, pp. 1360–1370.

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Zyubin, A.S., Zyubina, T.S., Dobrovol’skii, Y.A. et al. Activation of molecular hydrogen on platinum nanoparticles: Quantum-chemical modeling. Russ. J. Inorg. Chem. 56, 1290 (2011).

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  • Molecular Hydrogen
  • Hydrogen Molecule
  • Potential Curve
  • Cluster Surface
  • Platinum Atom