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We present a density-functional theory based kinetic Monte Carlo study of COoxidation at the (111) facet of RuO$_2$. We compare the detailed insight intoelementary processes, steady-state surface coverages and catalytic activity toequivalent published simulation data for the frequently studied RuO$_2$(110)facet. Qualitative differences are identified in virtually every aspect rangingfrom binding energetics over lateral interactions to the interplay ofelementary processes at the different active sites. Nevertheless, particularlyat technologically relevant elevated temperatures, near-ambient pressures andnear-stoichiometric feeds both facets exhibit almost identical catalyticactivity. These findings challenge the traditional definition of structuresensitivity based on macroscopically observable turnover frequencies and allowto scrutinize the applicability of structure sensitivity classificationsdeveloped for metals to oxide catalysis.

Structure Sensitivity in Oxide Catalysis: First-Principles Kinetic Monte Carlo Simulations for CO Oxidation at RuO$_2$(111)