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题名: Combined Experimental and Theoretical Investigation on the Selectivities of Ag, Au, and Pt Catalysts for Hydrogenation of Crotonaldehyde
作者: Yang, Xiaofeng1, 2, 3;  Wang, Aiqin1;  Wang, Xiaodong1;  Zhang, Tao1;  Han, Keli4;  Li, Jun2
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2009-12-10
DOI: 10.1021/jp905687g
卷: 113, 期:49, 页:20918-20926
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: A parallel study on silver, gold, and platinum catalysts with inert silica support is conducted both experimentally and theoretically for the liquid-phase hydrogenation of crotonaldehyde (Me-CH=CH-CH=O). We find that the silver catalyst exhibits a uniquely high selectivity toward C=O hydrogenation and the selectivity remains constant even at the conversion close to 100%. The gold catalyst, however, shows only a moderate selectivity whereas the platinum catalyst has a rather poor selectivity. Such variation in selectivity is interpreted in terms of the varied adsorption geometries of the crotonaldehyde on different metals. According to our density functional calculations of the chemisorptions of crotonaldehyde on selected M(19) (M = Ag, Au, and Pt) model clusters and M(111) surface, the most favored adsorption mode for silver is the C=O oxygen atom being a-bonded on low-coordinated silver atoms, which results in activation of the C=O bond. In contrast, so-called eta(4) and di-sigma(C=C) modes are preferred on Pt surface, while a pi(C=C) adsorption mode is favored on low-coordinated gold atoms, which leads to the preference of C=C hydrogenation. Moreover, the calculations indicate that the selectivity to C=O hydrogenation is more favored on smaller silver nanoparticles. This implication has been further corroborated experimentally by investigation of silver catalysts with different particle sizes.
关键词[WOS]: SUPPORTED GOLD NANOPARTICLES ;  BETA-UNSATURATED ALDEHYDES ;  ALPHA,BETA-UNSATURATED ALDEHYDES ;  ACROLEIN HYDROGENATION ;  STRUCTURE SENSITIVITY ;  ACTIVE-SITES ;  ADSORPTION STRUCTURES ;  STRUCTURAL-PROPERTIES ;  CARBONYL-COMPOUNDS ;  SILVER CATALYSTS
语种: 英语
WOS记录号: WOS:000272333500020
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141379
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China
3.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China
4.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Yang, Xiaofeng,Wang, Aiqin,Wang, Xiaodong,et al. Combined Experimental and Theoretical Investigation on the Selectivities of Ag, Au, and Pt Catalysts for Hydrogenation of Crotonaldehyde[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2009,113(49):20918-20926.
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