Density functional theory was used to calculate the geometries and electronic structures of Pt adsorption on the stoichiometric RuO2 (110) surface at different coverages. The calculated results revealed that the Pt atoms strongly adsorb on RuO2, and two-dimensional growth up to 1.25 ML deposition is energetically favorable. At low coverage, the binding between Pt and RuO2 is very strong, accompanied by a significant transfer of electron density from Pt to the support and a large downshift of the d -band compared to that of the unsupported Pt. At high coverage, a weak interaction of RuO2 with the Pt cluster is observed, and the electronic structure of Pt is only slightly modified with respect to that of the unsupported material. Our results suggest that among the systems investigated, the RuO2 -supported Pt at a coverage of 1 ML may become one of the best alternatives to pure Pt as a catalyst because it combines a high stability and a moderate activity similar to Pt.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry