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Unusual Selectivity of Gold Catalysts for Hydrogenation of 1,3-Butadiene toward cis-2-Butene: A Joint Experimental and Theoretical Investigation
Yang, Xiao-Feng1,2,3; Wang, Ai-Qin1; Wang, Yi-Lei2; Zhang, Tao1; Li, Jun2
刊名JOURNAL OF PHYSICAL CHEMISTRY C
2010-02-25
DOI10.1021/jp9107415
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
关键词[WOS]SINGLE-CRYSTAL SURFACES ; CO OXIDATION ; SUPPORTED GOLD ; METAL NANOPARTICLES ; PROPENE EPOXIDATION ; PHASE EPOXIDATION ; NITRO-COMPOUNDS ; ACTIVE GOLD ; CLUSTERS ; SIZE
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.
语种英语
WOS记录号WOS:000274578700040
引用统计
被引频次:45[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/141949
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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.
APA Yang, Xiao-Feng,Wang, Ai-Qin,Wang, Yi-Lei,Zhang, Tao,&Li, Jun.(2010).Unusual Selectivity of Gold Catalysts for Hydrogenation of 1,3-Butadiene toward cis-2-Butene: A Joint Experimental and Theoretical Investigation.JOURNAL OF PHYSICAL CHEMISTRY C,114(7),3131-3139.
MLA Yang, Xiao-Feng,et al."Unusual Selectivity of Gold Catalysts for Hydrogenation of 1,3-Butadiene toward cis-2-Butene: A Joint Experimental and Theoretical Investigation".JOURNAL OF PHYSICAL CHEMISTRY C 114.7(2010):3131-3139.
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