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O: Fachverband Oberflächenphysik
O 7: Poster Session I: Heterogeneous catalysis I
O 7.2: Poster
Monday, March 1, 2021, 10:30–12:30, P
Kinetic Monte Carlo simulations of methane and higher oxygenate synthesis over Rh-based catalysts — Martin Deimel1, Hector Prats Garcia2, Michael Seibt1, Karsten Reuter1,3, and •Mie Andersen1 — 1Chair for Theoretical Chemistry, Technical University of Munich, Garching, Germany — 2Department of Materials Science and Physical Chemistry, University of Barcelona, Spain — 3Fritz Haber Institute of the Max Planck Society, Berlin, Germany
The kinetic Monte Carlo method (KMC) is a powerful tool for microkinetic modeling of heterogeneous catalysis since it provides a statistically correct description of fluctuations and correlations in the coverage and binding sites of adsorbates and allows to take into account lateral interactions between the adsorbates through e.g. cluster expansion methods [1]. However, simulations can become computationally demanding through complexity in the lateral interactions or when processes with highly disparate timescales are present [2]. Here we present some new implementations in our in-house KMC code kmos aimed at tackling these challenges and apply these to a highly complex reaction network involving methane and higher oxygenate synthesis over Rh-based catalysts. We carefully analyze how lateral interactions affect the effective barriers in the reaction network and show that their inclusion can lead to mechanistic changes regarding the preferred reaction pathways.
[1] M. Andersen et al., Front. Chem. 7, 202 (2019)
[2] M. Andersen et al., J. Chem. Phys. 147, 152705 (2017)