Attraction-Repulsion Mechanism for Carbon Monoxide Adsorption on Platinum and Platinum-Ruthenium Alloys

@inproceedings{Dimakis2009AttractionRepulsionMF,
  title={Attraction-Repulsion Mechanism for Carbon Monoxide Adsorption on Platinum and Platinum-Ruthenium Alloys},
  author={Nicholas Dimakis and Matthew R. Cowan and Gehard Hanson and Eugene S. Smotkin},
  year={2009}
}
Cluster and periodic density functional theory (DFT) of carbon monoxide adsorbed atop on Pt (CO ads ) show that ruthenium alloying weakens both the CO ads internal and C-Pt bonds and reduces the CO ads adsorption energy. A new theoretical model based on the π-attraction σ-repulsion is used to explain the above results. This model correlates (1) Mulliken population, (2) density-of-states analysis of the CO ads orbitals, (3) the individual interaction of these orbitals with the metal lattice… CONTINUE READING