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Using the catalytic CO oxidation at RuO2(110) as a showcase, we employfirst-principles kinetic Monte Carlo simulations to illustrate the intricateeffects on temperature programmed reaction spectroscopy data brought about bythe mere correlations between the locations of the active sites at ananostructured surface. Even in the absence of lateral interactions, thisnanostructure alone can cause inhomogeneities that cannot be grasped byprevalent mean-field data analysis procedures, which thus lead to wrongconclusions on the reactivity of the different surface species.

physical review letters

Effect of surface nanostructure on temperature programmed reaction  spectroscopy: First-principles kinetic Monte Carlo simulations of CO  oxidation at RuO2(110)