Density functional study of ethylene hydrogenation on Pt(111) surface

Article Abstract:

The mechanism of ethylene hydrogenation on Pt surfaces is investigated using the density functional method and the Pt(sub n) cluster models (n = 7,10) modeling the Pt(111) surface. The energetics is investigated along the overall hydrogenation reactions: adsorption of ethylene onto the hydrogen preadsorbed Pt cluster, successive H atom migrations to adsorbed ethylene, and formation of ethane.

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In situ soft X-ray studies of ethylene oxidation mechanisms and intermediates on the Pt(111) surface

Article Abstract:

In situ studies of ethylene oxidation of Pt(111) are performed using a powerful combination of fluorescence yield soft X-ray methods for temperatures up to 600 K and oxygen pressures up to 0.01 Torr. It is concluded that the oxidation of ethylene proceeds through a vinyl intermediate, with oxydehydrogenation preceding skeletal oxidation.

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Density functional theory calculations on the interaction of ethene with the {111} surface of platinum

Article Abstract:

The density functional theory calculations on the adsorption of ethene onto the {111} surface of platinum are performed. The adsorption energy is sensitive to the k-point sampling used with low k-point sampling, giving rise to the overestimated adsorption energies close to the values predicted from small cluster calculations

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