Repository: Freie Universit├Ąt Berlin, Math Department

First-Principles Approach to Heat and Mass Transfer Effects in Model Catalyst Studies

Matera, S. and Reuter, K. (2009) First-Principles Approach to Heat and Mass Transfer Effects in Model Catalyst Studies. Catalysis letters, 133 (1-2). pp. 156-159. ISSN 1011-372X

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Abstract

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.

Item Type:Article
Uncontrolled Keywords:Multi-scale modeling, In-situ studies, Density-functional theory, Kinetic Monte Carlo, Computational fluid dynamics, CO oxidation
Subjects:Mathematical and Computer Sciences > Mathematics > Applied Mathematics
Divisions:Department of Mathematics and Computer Science > Institute of Mathematics > Geophysical Fluid Dynamics Group
ID Code:2022
Deposited By: Ulrike Eickers
Deposited On:17 Feb 2017 11:23
Last Modified:03 Mar 2017 14:42

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