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Kinetics and Catalysis

, Volume 59, Issue 4, pp 405–417 | Cite as

Theoretical Study of Interaction between Hydrogen and Small Pt–Sn Intermetallic Clusters

  • D. E. ZavelevEmail author
  • G. M. Zhidomirov
  • M. V. Tsodikov
Article
  • 45 Downloads

Abstract

Small clusters, which simulate the active sites of Pt–Sn intermetallics exhibiting a high level of activity and selectivity in the deoxygenation reaction of esters without the loss of carbon mass to form C1, C2, and carbon oxides, are constructed and studied with the density functional theory. Molecular adsorption of hydrogen, dissociation of hydrogen molecules at Pt sites, and transition of adsorbed hydrogen atoms from Pt to Sn are considered. The introduction of Sn significantly decreases the affinity of platinum to hydrogen, so that the transition of H atoms to Sn atoms is facilitated with the increase in the amount of Sn. A comparison of the activation energies for such a transition with those of the possible association of hydrogen atoms on tin and the molecular desorption of H2 showed that the hydrogen spillover in the Pt–Sn intermetallics should not lead to a significant accumulation of hydrogen on tin. In other words, in contrast to Pt atoms, Sn atoms probably cannot serve as active sites of hydrogen adsorption in the deoxygenation reaction.

Keywords

platinum–tin catalysts intermetallic clusters hydrogen spillover density functional theory 

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Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  • D. E. Zavelev
    • 1
    Email author
  • G. M. Zhidomirov
    • 2
    • 3
  • M. V. Tsodikov
    • 1
  1. 1.Topchiev Institute of Petrochemical SynthesisRussian Academy of SciencesMoscowRussia
  2. 2.Boreskov Institute of Catalysis, Siberian BranchRussian Academy of SciencesNovosibirskRussia
  3. 3.Higher School of EconomicsNational Research UniversityMoscowRussia

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