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A simple approach for describing metal-supported cyclohexaphenylene dehydrogenation : Hybrid classical/DFT metadynamics simulations

Pignedoli, C. A. ; Laino, T. ; Treier, M. ; Fasel, R. ; Passerone, D.

In: The European Physical Journal B, 2010, vol. 75, no. 1, p. 65-70

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    Titre
    • A simple approach for describing metal-supported cyclohexaphenylene dehydrogenation
      Hybrid classical/DFT metadynamics simulations
    Auteur
    • Pignedoli, C. A.. Empa, Swiss Federal Laboratories for Materials Testing and Research, nanotech@surfaces Laboratory, 8600 Dübendorf and, 3502, Thun, Switzerland
    • Laino, T.. IBM Zurich Research Laboratory, 8803, Rüschlikon, Switzerland
    • Treier, M.. Empa, Swiss Federal Laboratories for Materials Testing and Research, nanotech@surfaces Laboratory, 8600 Dübendorf and, 3502, Thun, Switzerland
    • Fasel, R.. Empa, Swiss Federal Laboratories for Materials Testing and Research, nanotech@surfaces Laboratory, 8600 Dübendorf and, 3502, Thun, Switzerland
    • Passerone, D.. Empa, Swiss Federal Laboratories for Materials Testing and Research, nanotech@surfaces Laboratory, 8600 Dübendorf and, 3502, Thun, Switzerland
    Type de document
    • Postprint
    Classification
    • Physique
    Identifiant OAI-PMH
    • oai:doc.rero.ch:322182
    Summary
    The mechanisms for the dehydrogenation reaction of cyclohexaphenylene at a copper surface are investigated with the help of density functional theory and metadynamics. Our results represent a showcase for an approach that describes the surface using many-body classical potentials and molecule-surface interactions with a van der Waals model. Starting from the experimental observation that dispersion-assisted mechanisms are at least as important as catalytic processes for the description of the reaction, we fully describe the former, we identify intermediate states and estimate the free energy barriers that characterize the reaction