Ab initio study of CO adsorption on PdGa(1 1 0)
- Bechthold, Pablo Ignacio
- Jasen, Paula Verónica
- Ardenghi, Juan Sebastian
- Gonzalez, Estela Andrea
- Juan, Alfredo
DOIAbstract
CO adsorption is analyzed using Density Functional Theory (DFT) calculations. Changes in the electronic structure of PdGa(1 1 0) surface and CO bond after adsorption are addressed. CO is located only on Pd atop geometry with a tilted configuration (9.13° from the perpendicular to the surface) and no interaction with Ga is detected. The Pd-Pd bond strength decreases 54.2% as the new Pd-CO bond is formed. The C-O bond length change less than 1%, compared to the gas phase value, while its bond overlap population decrease 46.2%. The effect of CO is limited to its first Pd neighbor. Analysis of orbital interaction reveals the Pd-CO bond mainly involves s-s and s-p orbitals with less participation of Pd 4d orbitals. The computed CO vibration freq...
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