Physics – Condensed Matter – Materials Science
Scientific paper
2010-06-02
Physics
Condensed Matter
Materials Science
14 pages including 6 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html
Scientific paper
We present a first-principles based multiscale modeling approach to heterogeneous catalysis that integrates first-principles kinetic Monte Carlo simulations of the surface reaction chemistry into a fluid dynamical treatment of the macro-scale flow structures in the reactor. The approach is applied to a stagnation flow field in front of a single-crystal model catalyst, using the CO oxidation at RuO2(110) as representative example. Our simulations show how heat and mass transfer effects can readily mask the intrinsic reactivity at gas-phase conditions typical for modern in situ experiments. For a range of gas-phase conditions we furthermore obtain multiple steady-states that arise solely from the coupling of gas-phase transport and surface kinetics. This additional complexity needs to be accounted for when aiming to use dedicated in situ experiments to establish an atomic-scale understanding of the function of heterogeneous catalysts at technologically relevant gas-phase conditions.
Matera Sebastian
Reuter Karsten
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