Actions for Scaling Relationships for Adsorption Energies of C2 Hydrocarbons on Transition Metal Surfaces [electronic resource].

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Scaling Relationships for Adsorption Energies of C2 Hydrocarbons on Transition Metal Surfaces [electronic resource].

Published
Washington, D.C. : United States. Dept. of Energy, 2011.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Additional Creators
SLAC National Accelerator Laboratory, United States. Department of Energy, and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
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.
Report Numbers
E 1.99:slac-pub-14386
slac-pub-14386
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Note
Published through SciTech Connect.
08/18/2011.
"slac-pub-14386"
Submitted to Chemical Engineering Science ISSN 0009-2509 FT
Jones, G.
Funding Information
AC02-76SF00515
View MARC record | catkey: 14103246