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We assess heat and mass transfer limitations in in situ studies of modelcatalysts with a first-principles based multiscale modeling approach thatintegrates a detailed description of the surface reaction chemistry and themacro-scale flow structures. Using the CO oxidation at RuO2(110) as aprototypical example we demonstrate that factors like a suppressed heatconduction at the backside of the thin single-crystal, and the build-up of aproduct boundary layer above the flat-faced surface play a significant role.

First-Principles Approach to Heat and Mass Transfer Effects in Model Catalyst Studies