Matera, S. and Reuter, K. (2012) When atomicscale resolution is not enough: Spatial effects on in situ model catalyst studies. Journal of Catalysis, 295 . pp. 261268.

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Abstract
We investigate transport effects on in situ studies of defined model catalysts using a multiscale modeling approach integrating firstprinciples kinetic Monte Carlo simulations into a fluid dynamical treatment. We specifically address two isothermal flow setups: (i) a channel flow with the gasstream approaching the single crystal from the side, as it is representative for reactor scanning tunneling microscopy experiments and (ii) a stagnation flow with perpendicular impingement. Using the CO oxidation over RuO2(1 1 0) as showcase, we obtain substantial variations in the gasphase pressures between the inlet and the catalyst’s surface. In the channel geometry, the masstransfer limitations lead furthermore to pronounced lateral changes in surface composition across the catalyst’s surface. This prevents the aspired direct relation between activity and catalyst structure. For the stagnation flow, the lateral variations are restricted to the edges of the catalyst. This allows to access the desired structure–activity relation using a simple model.
Item Type:  Article 

Subjects:  Mathematical and Computer Sciences > Mathematics > Applied Mathematics 
Divisions:  Department of Mathematics and Computer Science > Institute of Mathematics > Geophysical Fluid Dynamics Group 
ID Code:  2029 
Deposited By:  Ulrike Eickers 
Deposited On:  17 Feb 2017 11:22 
Last Modified:  03 Mar 2017 14:42 
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