First-principles based models for lateral interactions of adsorbates
A route towards more realistic models for multiscale simulations of heterogeneous catalysis
The adsorption of a molecule from the gas-phase is what is typically referred to as the first step in heterogeneously catalyzed processes. The bond strength to the substrate is not only influenced by the formation energy of the surface bond but also by the interactions between neighboring particles. These interactions can have either a stabilizing or destabilizing effect. Quantifying these on a microscopic scale is not always an easy task. It is, therefore, of great importance for model descriptions used in computer simulations for these kind of systems to properly describe the interactions of the adsorbates in the plane parallel to the surfa…
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Produktdetails
- ISBN: 978-3-8381-2903-7
- EAN: 9783838129037
- Produktnummer: 37603082
- Verlag: Südwestdeutscher Verlag für Hochschulschriften
- Sprache: Englisch
- Erscheinungsjahr: 2011
- Seitenangabe: 200 S.
- Masse: H22.0 cm x B15.0 cm x D1.2 cm 316 g
- Abbildungen: Paperback
- Gewicht: 316
Über den Autor
Studies of chemistry at RWTH Aachen university. PhD work in the theory department of the Fritz-Haber-Institut der Max-Planck-Gesellschaft with a topic in the context of theoretical surface science and heterogeneous catalysis. Currently holding a position as research scientist in the Scientific Computing group at BASF SE, Ludwigshafen.
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