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

Publication: Research - peer-reviewConference article – Annual report year: 2011

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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
StatePublished - 2011
Peer-reviewedYes

Conference

Conference9th Natural Gas Conversion Symposium
Number9
CountryFrance
CityLyon
Period30/05/201003/06/2010
CitationsWeb of Science® Times Cited: 36

Keywords

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