The adsorption of ethylene on the (100) surfaces of platinum, palladium and nickel: a DFT study

• Type: Article in International Scientific Journal
• Date: 2001

Authors

Bernardo, CGPM (Author) Other; Gomes, JANF (Author) FCUP

Journal

Title: Journal of Molecular Structure: THEOCHEM

Vol. 542

Pages: 263-271

ISSN: 0166-1280

Publisher: Elsevier B.V.

Indexing

ISI Web of Knowledge - 27 Citations

Scopus - 26 Citations

Other information

Authenticus ID: P-000-V79

DOI: 10.1016/s0166-1280(00)00846-0

Abstract (EN): The density functional theory and the cluster model approach have been used to study the adsorption of the ethylene molecule on the (100) surfaces of platinum, palladium and nickel. For each metal surface, two adsorption sites have been considered: the atop site (pi) and the bridge site (di-a). For each case, optimized geometries, adsorption energies and vibrational wavenumbers have been calculated. The results show that ethylene adsorbs strongly on the three metal surfaces. Upon adsorption, the degree of distortion of the ethylene molecule (relative to its gas phase geometry), as well as the binding strength to the metal surface increases in the order Pd < Ni < Pt. On the three metal surfaces the di-sigma adsorption mode is the preferred one. There is a good general agreement between the calculated results and the available experimental data.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 9