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题名: Unusual Selectivity of Gold Catalysts for Hydrogenation of 1,3-Butadiene toward cis-2-Butene: A Joint Experimental and Theoretical Investigation
作者: Yang, Xiao-Feng1, 2, 3;  Wang, Ai-Qin1;  Wang, Yi-Lei2;  Zhang, Tao1;  Li, Jun2
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2010-02-25
DOI: 10.1021/jp9107415
卷: 114, 期:7, 页:3131-3139
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: We report a combined experimental and theoretical investigation of the unusual catalytic properties of gold nanoparticles in file selective hydrogenation of 1,3-butadiene. It is found that nanogold catalysts exhibit a unique preference toward Forming cis-2-butene compared to the trans isomer, and the ratio of cis/trans isomers is structure-sensitive in terms of the size of gold nanoparticles. Our density functional theory calculations show that the cis-1,3-butadiene can be preferably adsorbed at the edges and corners of gold nanoparticles as compared to the trans-1,3-butadiene. Moreover, the transition state calculations indicate that the isomerization of trans-butadiene to cis-butadiene is kinetically favorable, with rather low energy barriers. These unique properties of gold nanoparticles toward 1,3-butadiene adsorption are discussed based oil orbital interaction analyses. It is found that Au-6s-based molecular orbitals prefer adsorption of cis-1,3-butadiene to the trans isomer due to spatial match. The catalytic selectivity of gold nanoparticles toward Formation of cis-2-butene has been further corroborated by comparable investigations oil silver and copper catalysts.
关键词[WOS]: SINGLE-CRYSTAL SURFACES ;  CO OXIDATION ;  SUPPORTED GOLD ;  METAL NANOPARTICLES ;  PROPENE EPOXIDATION ;  PHASE EPOXIDATION ;  NITRO-COMPOUNDS ;  ACTIVE GOLD ;  CLUSTERS ;  SIZE
语种: 英语
WOS记录号: WOS:000274578700040
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141949
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

Recommended Citation:
Yang, Xiao-Feng,Wang, Ai-Qin,Wang, Yi-Lei,et al. Unusual Selectivity of Gold Catalysts for Hydrogenation of 1,3-Butadiene toward cis-2-Butene: A Joint Experimental and Theoretical Investigation[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2010,114(7):3131-3139.
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