Sonogashira cross-coupling on the Au(111) and Au(100) facets of gold nanorod catalysts: Experimental and computational investigation

	Sonogashira cross-coupling on the Au(111) and Au(100) facets of gold nanorod catalysts: Experimental and computational investigation
	Lin, Jizhi 1,2,3; Abroshan, Hadi 4; Liu, Chao 1,2; Zhu, Manzhou 3; Li, Gao 1,2; Haruta, Masatake 1,2
刊名	journal of catalysis
	2015-10-01
卷号	330 页码:354-361
关键词	Au nanorods DFT calculation Sonogashira cross-coupling Au(111) Au(100)
英文摘要	the catalytic activity of well-defined gold nanorods enclosed by au(111) and au(100) surfaces is investigated for the sonogashira cross-coupling reaction between phenylacetylene and 4-iodoanisole, which gives rise to two homo-coupling products (diphenyldiacetylene, phc c-c ph and 4,4'-dimethox y-1,1'-biphenyl, meoc6h4-c6h4ome) and a cross-coupling product (1-methoxy-4-(2-phenylethynyl)ben zene, ph cc6h4ome). this study shows that shorter nanorods (similar to 33 nm) with a higher percentage of au(111) surface are considerably more selective toward the cross-coupling product (57% conversion with 90% selectivity). the selectivity of longer nanorods (e.g., 42 and 50 nm) with a higher percentage of au(100) surface, as well as of corresponding shapeless gold nanoparticles (e.g., 2-4 and 20 nm), is found to be less than 59%. the catalytic mechanism of the homo- and cross-coupling reactions, in particular, roles played by au(100) and au(111) surfaces, is examined via oft simulation. it is found that iodobenzene adsorption, c-i bond dissociation, reactant surface diffusion, and coupling reactions are more favorable on au(111) than on au(100). this work demonstrates the gold facet effect on catalytic coupling reactions, and the combined approach of experiment and theory permits mechanistic understanding at the molecular level. (c) 2015 elsevier inc. all rights reserved.
WOS标题词	science & technology ; physical sciences ; technology
类目[WOS]	chemistry, physical ; engineering, chemical
研究领域[WOS]	chemistry ; engineering
关键词[WOS]	heterogeneous palladium catalysts ; aspect-ratio ; metal nanoparticles ; growth ; surface ; shape ; phenylacetylene ; nanocrystals ; iodobenzene ; nanocluster
收录类别	SCI
语种	英语
WOS记录号	WOS:000362603200033
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/146587]
专题	大连化学物理研究所_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.Chinese Acad Sci, Dalian Inst Chem Phys, Gold Catalysis Researcher Ctr, Dalian 116023, Peoples R China 3.Anhui Univ, Coll Chem & Chem Engn, Hefei 230601, Peoples R China 4.Carnegie Mellon Univ, Dept Chem, Pittsburgh, PA 15213 USA
推荐引用方式 GB/T 7714	Lin, Jizhi,Abroshan, Hadi,Liu, Chao,et al. Sonogashira cross-coupling on the Au(111) and Au(100) facets of gold nanorod catalysts: Experimental and computational investigation[J]. journal of catalysis,2015,330:354-361.
APA	Lin, Jizhi,Abroshan, Hadi,Liu, Chao,Zhu, Manzhou,Li, Gao,&Haruta, Masatake.(2015).Sonogashira cross-coupling on the Au(111) and Au(100) facets of gold nanorod catalysts: Experimental and computational investigation.journal of catalysis,330,354-361.
MLA	Lin, Jizhi,et al."Sonogashira cross-coupling on the Au(111) and Au(100) facets of gold nanorod catalysts: Experimental and computational investigation".journal of catalysis 330(2015):354-361.