First-Principles Approach to Heat and Mass Transfer Effects in Model Catalyst Studies
| Autor: | Karsten Reuter, Sebastian Matera |
|---|---|
| Jazyk: | angličtina |
| Předmět: |
Condensed Matter - Materials Science
Chemistry(all) Chemistry Flow (psychology) Thermodynamics Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences General Chemistry Thermal conduction Heterogeneous catalysis Multiscale modeling Catalysis Boundary layer Mass transfer Fluid dynamics Physical chemistry Kinetic Monte Carlo |
| Zdroj: | Catalysis Letters |
| ISSN: | 1011-372X |
| DOI: | 10.1007/s10562-009-0168-8 |
| Popis: | We assess heat and mass transfer limitations in in situ studies of model catalysts with a first-principles based multiscale modeling approach that integrates a detailed description of the surface reaction chemistry and the macro-scale flow structures. Using the CO oxidation at RuO2(110) as a prototypical example we demonstrate that factors like a suppressed heat conduction at the backside of the thin single-crystal, and the build-up of a product boundary layer above the flat-faced surface play a significant role. Comment: 4 pages including 2 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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