| Attributs | Valeurs |
|---|
| type
| |
| Is Part Of
| |
| Subject
| |
| Title
| - Acetaldehyde on Pt(111) and Pt/Sn(111): A DFT Study of the Adsorption Structures and ofthe Vibrational Spectra
|
| has manifestation of work
| |
| related by
| |
| Author
| |
| Abstract
| - The relative stability of the η1μ1 (atop) and η2μ2 (di-σ) geometries of acetaldehyde are compared on Pt(111)and on two PtSn alloys ((2 × 2) and (√3 × √3)R30°) by means of density functional theory (DFT) calculations.At low coverage on Pt (1/9 ML), the two forms are equivalent in energy, with η1μ1 being slightly more stable.At high coverage (1/4 and 1/3 ML), η2μ2 is less competitive and acetaldehyde is adsorbed through the aldehydichydrogen. The evolution of the adsorption energy with the coverage and the apparition of the structure adsorbedthrough the aldehydic hydrogen are explained by the existence of attractive dipole−dipole interactions. OnPtSn, only the η1μ1 geometry is stable with an adsorption energy equal to that on Pt, in agreement withtemperature-programmed desorption (TPD) experiments. The calculated vibrational spectra allow us to concludethat the experimental spectrum corresponds to a mixture of η1μ1 (majority) and η2μ2 (minority) structures onPt and to only η1μ1 on PtSn. The various interactions and the relative stability of the species on Pt and PtSnare explained by the density of states (DOS) curves.
|
| article type
| |
| is part of this journal
| |
