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The possible importance of oxide formation for the catalytic activity oftransition metals in heterogenous oxidation catalysis has evoked a livelydiscussion over the recent years. On the more noble transition metals (like Pd,Pt or Ag) the low stability of the common bulk oxides suggests primarilysub-nanometer thin oxide films, so-called surface oxides, as potentialcandidates that may be stabilized under gas phase conditions representative oftechnological oxidation catalysis. We address this issue for the Pd(100) modelcatalyst surface with first-principles kinetic Monte Carlo (kMC) simulationsthat assess the stability of the well-characterized (sqrt{5} x sqrt{5})R27surface oxide during steady-state CO oxidation. Our results show that atambient pressure conditions the surface oxide is stabilized at the surface upto CO:O2 partial pressure ratios just around the catalytically most relevantstoichiometric feeds (p(CO):p(O2) = 2:1). The precise value depends sensitivelyon temperature, so that both local pressure and temperature fluctuations mayinduce a continuous formation and decomposition of oxidic phases duringsteady-state operation under ambient stoichiometric conditions.

CO oxidation on Pd(100) at technologically relevant pressure conditions: A first-principles kinetic Monte Carlo study