Comparative Theoretical Study of Adsorption and Dehydrogenation of Formic Acid, Hydrazine and Isopropanol on Pd(111) Surface

被引：48

作者：

Zhou, Shaodong ^{[1
]}

Qian, Chao ^{[1
]}

Chen, Xinzhi ^{[1
]}

机构：

[1] Zhejiang Univ, Dept Chem & Biol Engn, State Key Lab Chem Engn, Hangzhou 310027, Zhejiang, Peoples R China

来源：

CATALYSIS LETTERS | 2011年 / 141卷 / 05期

基金：

中国国家自然科学基金;

关键词：

Adsorption; Dehydrogenation; DFT study; CATALYZED TRANSFER HYDROGENOLYSIS; TRANSFER HYDROGENATION; AMMONIUM FORMATE; ARYL CHLORIDES; CO ADSORPTION; PD/C; TRANSITION; HYDRODECHLORINATION; MECHANISM; SOLIDS;

D O I：

10.1007/s10562-011-0553-y

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：

Adsorption and dehydrogenation of formic acid, hydrazine and isopropanol have been investigated using periodic density functional theory (DFT). All the intermediates and transition states have been optimized and the preferred reaction pathways have been found. The adsorption energies for the most stable mode of formic acid, hydrazine and isopropanol are 38.6 kJ/mol, 63.9 kJ/mol and 46.1 kJ/mol, respectively. The dehydrogenation mechanisms of formic acid, hydrazine and isopropanol on Pd(111) surface are proposed and calculated. According to the calculation results, dehydrogenation of formate is more favorable than those of other molecules/groups, and that can be an explanation for the high reactivity of formats in Pd catalyzed transfer hydrogenation.

引用

页码：726 / 734

页数：9

共 29 条

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