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We present a first-principles based multiscale modeling approach toheterogeneous catalysis that integrates first-principles kinetic Monte Carlosimulations of the surface reaction chemistry into a fluid dynamical treatmentof the macro-scale flow structures in the reactor. The approach is applied to astagnation flow field in front of a single-crystal model catalyst, using the COoxidation at RuO2(110) as representative example. Our simulations show how heatand mass transfer effects can readily mask the intrinsic reactivity atgas-phase conditions typical for modern in situ experiments. For a range ofgas-phase conditions we furthermore obtain multiple steady-states that arisesolely from the coupling of gas-phase transport and surface kinetics. Thisadditional complexity needs to be accounted for when aiming to use dedicated insitu experiments to establish an atomic-scale understanding of the function ofheterogeneous catalysts at technologically relevant gas-phase conditions.

Towards a first-principles chemical engineering: Transport limitations and bistability in in situ CO oxidation at RuO2(110)