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Stable oxygen sites on a PdO film over a Pd(100) thin structures with a(sqrt{5} times sqrt{5}) R27^circ surface-unit cell are determined using thefirst-principles electronic structure calculations with the generalizedgradient approximation. The adsorbed monatomic oxygen goes to a site bridgingtwo 2-fold-coordinated Pd atoms or to a site bridging a 2-fold-coordinated Pdatom and a 4-fold-coordinated Pd atom. Estimated reaction energies of COoxidation by reduction of the oxidized PdO film and N_2O reduction mediated byoxidation of the PdO film are exothermic. Motion of the adsorbed oxygen atombetween the two stable sites is evaluated using the nudged elastic band method,where an energy barrier for a translational motion of the adsorbed oxygen maybecome sim 0.45 eV, which is low enough to allow fluxionality of the surfaceoxygen at high temperatures. The oxygen fluxionality is allowed by existence of2-fold-coordinated Pd atoms on the PdO film, whose local structure hassimilarity to that of Pd catalysts for the Suzuki-Miyaura cross coupling.Although NO_x (including NO_2 and NO) reduction is not always catalyzed only bythe PdO film, we conclude that there may happen continual redox reactionsmediated by oxygen-adsorbed PdO films over a Pd surface structure, when theinflux of NO_x and CO continues, and when the reaction cycle is kept on awell-designed oxygen surface.

Redox functionality mediated by adsorbed oxygen on a Pd-oxide film over a Pd(100) thin structure: A first-principles study