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We employ a multiscale modeling approach to study the surface structure andcomposition of a Pd(100) model catalyst in reactive environments. Under gasphase conditions representative of technological CO oxidation (~1 atm, 300-600K) we find the system on the verge of either stabilizing sub-nanometer thinoxide structures or CO adlayers at the surface. Under steady-state operationthis suggests the presence or continuous formation and reduction of oxidicpatches at the surface, which could be key to understand the observablecatalytic function.

First-Principles Statistical Mechanics Study of the Stability of a Subnanometer Thin Surface Oxide in Reactive Environments: CO Oxidation at Pd(100)