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We investigate transport effects in in situ studies of defined modelcatalysts using a multi-scale modeling approach integrating first-principleskinetic Monte Carlo simulations into a fluid dynamical treatment. Wespecifically address two isothermal flow setups: i) a channel flow with thegas-stream approaching the single crystal from the side, as is representativefor reactor scanning tunneling microscopy experiments; and ii) a stagnationflow with perpendicular impingement. Using the CO oxidation at RuO2 (110) asshowcase we obtain substantial variations in the gas-phase pressures betweenthe inlet and the catalyst surface. In the channel geometry the mass transferlimitations lead furthermore to pronounced lateral changes in surfacecomposition across the catalyst surface. This prevents the aspired directrelation between activity and catalyst structure. For the stagnation flow thelateral variations are restricted to the edges of the catalyst. This allows toaccess the desired structure-activity relation using a simple model.

When atomic-scale resolution is not enough: Spatial effects in in situ model catalyst studies