Theoretical studies of the chemisorption of CO on supported-metal catalysts of Ru, Rh, Pd (II)

被引：0

作者：

Liu, YD ^{[1
]}

Sun, RA ^{[1
]}

Wang, CS ^{[1
]}

机构：

[1] Liaoning Normal Univ, Dept Chem, Dalian 116029, Peoples R China

来源：

CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE | 2001年 / 22卷 / 12期

关键词：

chemisorption of CO; support effect; density functional theoretical calculation;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

By using OCMOSiH3 (M = Ru, Rh, Pd) as models to imitate the chemisorption of CO on the silica-supported catalysts, the geometries and frequencies have been performed for the complexes by Gaussian programs, at the B3LYP/LANL1DZ level. An influence of the C-O bond has been studied and the support effects of silica are obtained. The support effects of silica make the CO frequency an upward shift, which means that the weakened degree of C-O decreases and the bond strength of C-O increases naturally compared to those of the non-silica-supported catalysts. So the products on the silica-supported catalysts shift to the oxygenates.

引用

页码：2094 / 2096

页数：3

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