Matera, S. and Reuter, K. (2009) FirstPrinciples Approach to Heat and Mass Transfer Effects in Model Catalyst Studies. Catalysis letters, 133 (12). pp. 156159. ISSN 1011372X

PDF
290kB 
Abstract
We assess heat and mass transfer limitations in in situ studies of model catalysts with a firstprinciples based multiscale modeling approach that integrates a detailed description of the surface reaction chemistry and the macroscale 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 singlecrystal, and the buildup of a product boundary layer above the flatfaced surface play a significant role.
Item Type:  Article 

Uncontrolled Keywords:  Multiscale modeling, Insitu studies, Densityfunctional 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 
Repository Staff Only: item control page