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Using the TiO 2 (110)-supported Pd 7 cluster as a model catalyst, we have identified from density functional theory calculations that the dynamics of supported metal nanoparticles, particularly at the sub-nanometer scale, can be complex under reactive environments. Increasing the CO coverage can induce a structural transformation from Pd 7 -3D/TiO 2 (110) at low coverage to Pd 7 -2D/TiO 2 (110) at the saturation coverage wherein CO saturation-driven Pd 7 -2D/TiO 2 (110) structure displays superior CO oxidation activity at the interfacial sites, which are highly active for catalyzing O 2 dissociation and CO oxidation via bifunctional synergy.

The complex behavior of the Pd7 cluster supported on TiO2(110) during CO oxidation: adsorbate-driven promoting effect

The complex behavior of the Pd₇ cluster supported on TiO₂(110) during CO oxidation: adsorbate-driven promoting effect