Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces

Glenn Jones, Felix Studt, Frank Abild-Pedersen, Jens Kehlet Nørskov, Thomas Bligaard

Research output: Contribution to journalConference articleResearchpeer-review

Abstract

Using density functional theory calculations we show that the adsorption energies for C2Hx-type adsorbates on transition metal surfaces scale with each other according to a simple bond order conservation model. This observation generalizes some recently recognized adsorption energy scaling laws for AHx-type adsorbates to unsaturated hydrocarbons and establishes a coherent simplified description of saturated as well as unsaturated hydrocarbons adsorbed on transition metal surfaces. A number of potential applications are discussed. We apply the model to the dehydrogenation of ethane over pure transition metal catalysts. Comparison with the corresponding full density functional theory calculations shows excellent agreement.
Original languageEnglish
JournalChemical Engineering Science
Volume66
Issue number24
Pages (from-to)6318-6323
ISSN0009-2509
DOIs
Publication statusPublished - 2011
Event9th Natural Gas Conversion Symposium - Lyon, France
Duration: 30 May 20103 Jun 2010
Conference number: 9

Conference

Conference9th Natural Gas Conversion Symposium
Number9
CountryFrance
CityLyon
Period30/05/201003/06/2010

Keywords

  • Reaction engineering
  • Adsorption
  • Selectivity
  • Computational chemistry
  • Catalysis

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