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

Abstract

Using the TiO₂(110)-supported Pd₇ 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 Pd₇-3D/TiO₂(110) at low coverage to Pd₇-2D/TiO₂(110) at the saturation coverage wherein CO saturation-driven Pd₇-2D/TiO₂(110) structure displays superior CO oxidation activity at the interfacial sites, which are highly active for catalyzing O₂ dissociation and CO oxidation via bifunctional synergy.