CO adsorption on PdGa(1 0 0), (1 1 1) and (1¯1¯1¯) surfaces: a DFT study
- Bechthold, Pablo Ignacio
- Ardenghi, Juan Sebastian
- Juan, Alfredo
- Gonzalez, Estela Andrea
- Jasen, Paula Verónica
DOIAbstract
CO adsorption on (1 0 0), (1 1 1) and (1¯ 1¯ 1)¯ planes is analyzed using density functional theory (DFT) calculations. Changes in the electronic structure of these surfaces and CO bond after adsorption are also addressed here. CO is located on Pd atop geometry with a tilted configuration of 7.8◦ in the (1 0 0) plane, while in the (1 1 1) and (1¯ 1¯ 1)¯ are perpendicular to the surface. No direct interaction of CO with Ga is detected. The overlap population (OP) of Pd-Pd and Pd-Ga bond decreases as the new Pd-CO bond is formed. In all cases, the C-O bond length changes less than 1% compared to the vacuum but its strength decrease about 50% as determined by the changes in the OP. The effect of CO is limited to its first Pd neighbor. Analysis...
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