Density functional study of acetylene and ethylene adsorption on Ni(111)

SURFACE SCIENCE

卷:371

Article

关键词: alkenes;    alkynes;    chemisorption;    density functional calculations;    nickel;    single crystal surfaces;   

DOI  :  10.1016/S0039-6028(96)00974-0

来源: Elsevier

【 摘 要 】

Optimized geometries and adsorption energies obtained from non-local density functional calculations are presented for the adsorption of acetylene and ethylene on Ni(111). Two cluster models, Ni-4 and Ni-14, are used. The best adsorption modes are mu-bridging and di-sigma for acetylene and ethylene, respectively. In these orientations the overlap between the adsorbate frontier orbitals and the metal cluster orbitals is important, and the donation and back-donation of electrons are large. The calculations support the picture of strongly distorted adsorbates on the surface.

【 授权许可】

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