A Comparative Study of the Chemisorption of Ethylene on Three Metal Surfaces: Ni(111), Pd(111) and Pt(111)
Abstract
The chemisorption of ethylene on three metal surfaces, Nickel (111), Paladium (111) and Platinum (111), has been studied by an approximate molecular orbital method: extended Huckel calculations within a tight-binding formalism. The overlap population between individual fragment molecular orbital (FMO) of the adsorbate and each atomic orbital (AO) or atom of the surface can be projected out accurately. The relative importance of each FMO to the ethylene- metal bonding can then be assessed. Moreover, interaction diagrams can be constructed to describe the adsorbate-surface bonding. The preferred adsorption sites determined by our calculations are supported by the vibrational data obtained by electron energy loss scattering. The activation energy for the transformation of a pi-bonded ethylene to a di-sigma-bonded adsorbate on Platinum (111) has been estimated. (JS)
Document Details
- Document Type
- Technical Report
- Publication Date
- Oct 12, 1990
- Accession Number
- ADA228534
Entities
People
- Roald Hoffmann
- Yat-ting Wong
Organizations
- Cornell University Department of Chemistry and Chemical Biology