Density functional study of ethylene adsorption on palladium clusters

被引：63
|
作者：
Fahmi, A
vanSanten, RA
机构：
[1] Schuit Institute of Catalysis, Laboratory of Inorganic Chemistry and Catalysis, Eindhoven University of Technology, 5600 MB Eindhoven
来源：
JOURNAL OF PHYSICAL CHEMISTRY | 1996年 / 100卷 / 14期
关键词：
D O I：
10.1021/jp953002s
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：
Fully optimized geometries and adsorption energies obtained from nonlocal density functional calculations are presented for Pd-n(C2H4) (n = 1-6) clusters. The adsorption mode can be pi or di-a according to the cluster size. The di-sigma adsorption mode is characterized by a strong distortion for both the ethylene and the metal cluster. The potential energy surfaces for the C-H activation show that the d(10) configuration of palladium is suitable for the formation of the it molecular complexes, whereas the d(9)s(1) configuration is suitable for the formation of the sigma bonds of the vinyl-hydride products.
引用
收藏
页码：5676 / 5680
页数：5
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