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Full-Text Articles in Physics
Carbon Monoxide Adsorption On Platinum-Osmium And Platinum-Ruthenium-Osmium Mixed Nanoparticles, N. Dimakis, Nestor E. Navarro, Eugene S. Smotkin
Carbon Monoxide Adsorption On Platinum-Osmium And Platinum-Ruthenium-Osmium Mixed Nanoparticles, N. Dimakis, Nestor E. Navarro, Eugene S. Smotkin
Physics and Astronomy Faculty Publications and Presentations
Density functional calculations (DFT) on carbon monoxide (CO) adsorbed on platinum, platinum-osmium, and platinum-ruthenium-osmium nanoclusters are used to elucidate changes on the adsorbate internal bond and the carbon-metal bond, as platinum is alloyed with osmium and ruthenium atoms. The relative strengths of the adsorbate internal bond and the carbon-metal bond upon alloying, which are related to the DFT calculated C–O and C–Pt stretching frequencies, respectively, cannot be explained by the traditional 5σ-donation/2π*-back-donation theoretical model. Using a modified π-attraction σ-repulsion mechanism, we ascribe the strength of the CO adsorbate internal bond to changes in the polarization of the adsorbate-substrate hybrid orbitals …