Publication: Research - peer-review › Conference article – Annual report year: 2011
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.
|Journal||Chemical Engineering Science|
|State||Published - 2011|
|Conference||9th Natural Gas Conversion Symposium|
|Period||30/05/2010 → 03/06/2010|
|Citations||Web of Science® Times Cited: 38|
- Reaction engineering, Adsorption, Selectivity, Computational chemistry, Catalysis
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