Evidence of a strong effect of defect-free metal oxide supports on Pt nanoparticles

Abstract

Influence of metal oxide (MO) supports on nanoparticle (NP) catalysts is still under investigation. Theoretical studies demonstrate that active defect sites on the surface of a MO support can affect the structure and activity of metal clusters. In the present work, we show that even defect-free surfaces of MOs can cause considerable restructuring and accumulation of interfacial charges on Pt NPs of size 1 nm (Pt₅₅). Independent of the type of MO support, we find that supported Pt₅₅ behaves like a conductor since the binding energy of a test adsorbate on top of it is similar to that on an intact Pt₅₅. However, adsorption energy at binding sites close to the perimeter of the nanoparticle/support interface can vary by 1.8 eV depending on the distance between the adsorbate and surface cations (possibility of forming ionic bonds) as well as the amount and sign of charges (ionization energy) of interfacial Pt atoms.