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

被引：44

作者：

Fahmi, A

vanSanten, RA

机构：

[1] Schuit Institute of Catalysis, Lab. of Inorg. Chem. and Catalysis, Eindhoven University of Technology, P.O. Box 513

来源：

SURFACE SCIENCE | 1997年 / 371卷 / 01期

关键词：

alkenes; alkynes; chemisorption; density functional calculations; nickel; single crystal surfaces;

D O I：

10.1016/S0039-6028(96)00974-0

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

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.

引用

页码：53 / 62

页数：10

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