Berlin 2012 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 15: Heterogeneous catalysis I
O 15.12: Vortrag
Montag, 26. März 2012, 18:45–19:00, MA 042
From atoms to eddies: a novel general approach to chemical reaction engineering — •Matteo Maestri1,2, Alberto Cuoci1, Sebastian Matera2, and Karsten Reuter2 — 1Politecnico di Milano, Italy — 2TU München, Germany
The identification of the dominant reaction mechanism is a center piece in the quest towards an atomic-scale understanding of a catalytic process. Inherently, this mechanism is a multiscale property and its identification requires efficient and general tools that properly integrate a detailed (first-principles) description of the surface catalytic chemistry and the macroscale flow structures in the reactor. To this end we recently introduced the new solver CatalyticFOAM [1]. By exploiting the operator splitting technique, it allows for the solution of Navier-Stokes equations even for complex reacting flow profiles at surfaces. Here, we now extend its functionality to also explicitly account for site heterogeneity and the detailed surface chemical distributions in the microkinetic description of the surface reactivity. Relying on the assumption of a quasi-instantaneous adaption of the reactive chemistry to changes in the fluid properties above the surface [2] allows us to efficiently integrate corresponding kinetic Monte Carlo based microkinetics through an interpolation technique. We demonstrate our approach using the CO oxidation on RuO2(110) for different reactor configurations and fluid dynamics conditions. [1] M. Maestri and A. Cuoci, CatalyticFOAM, www.catalyticfoam.polimi.it; [2] S. Matera and K. Reuter, Phys. Rev. B 82, 085446 (2010).