Selective hydrogenation of acetylene over Cu(211), Ag(211) and Au(211): Horiuti-Polanyi mechanism vs. non-Horiuti-Polanyi mechanism

doi:10.1039/c6cy02587k

	Selective hydrogenation of acetylene over Cu(211), Ag(211) and Au(211): Horiuti-Polanyi mechanism vs. non-Horiuti-Polanyi mechanism
	Yang, Bo1,2 ; Burch, Robbie 2; Hardacre, Christopher 2,3; Hu, P.2; Hughes, Philip 4
	2017-04-07
发表期刊	CATALYSIS SCIENCE & TECHNOLOGY
ISSN	2044-4753
卷号	7 期号:7 页码:1508-1514
发表状态	已发表
DOI	10.1039/c6cy02587k
摘要	Two hydrogenation mechanisms, namely the Horiuti-Polanyi and non-Horiuti-Polanyi mechanisms, are examined and compared for acetylene hydrogenation to ethylene over Cu(211), Ag(211) and Au(211) using density functional theory (DFT) calculations. In the Horiuti-Polanyi mechanism, hydrogen molecules dissociate first followed by the sequential addition of hydrogen atoms to the hydrocarbon, whilst in the non-Horiuti-Polanyi mechanism, hydrogen molecules react with the hydrocarbon directly. It is found that the Horiuti-Polanyi mechanism is favoured on Cu(211) for the hydrogenation reactions of acetylene to ethylene, whilst the non-Horiuti-Polanyi mechanism is favoured for the reactions over Ag(211). In contrast, on Au(211) the hydrogenation of C2H2 and C2H3 follows the Horiuti-Polanyi mechanism, but the hydrogenation of C2H4 follows the non-Horiuti-Polanyi mechanism. Further analyses suggest that the non-Horiuti-Polanyi mechanism is favoured when the reactants weakly adsorb while strong adsorption gives rise to the Horiuti-Polanyi mechanism, which is consistent with the observations reported in our previous work. From the energy profiles obtained, the activity and selectivity of the hydrogenation reactions are also quantitatively estimated and compared.
收录类别	SCI ; EI
语种	英语
资助项目	Engineering and Physical Sciences Research Council[1368768]
WOS研究方向	Chemistry
WOS类目	Chemistry, Physical
WOS记录号	WOS:000399421800007
出版者	ROYAL SOC CHEMISTRY
EI入藏号	20172203710539
EI主题词	Acetylene ; Atoms ; Density functional theory ; Ethylene ; Hydrocarbons ; Lighting ; Molecules ; Silver
EI分类号	Precious Metals:547.1 ; Chemical Reactions:802.2 ; Organic Compounds:804.1 ; Atomic and Molecular Physics:931.3
WOS关键词	DENSITY-FUNCTIONAL THEORY ; INITIO MOLECULAR-DYNAMICS ; TOTAL-ENERGY CALCULATIONS ; AUGMENTED-WAVE METHOD ; ETHENE-RICH STREAMS ; HETEROGENEOUS CATALYSIS ; PALLADIUM CATALYSTS ; PD-AG/AL2O3 CATALYSTS ; GOLD NANOPARTICLES ; PD CATALYSTS
原始文献类型	Article
引用统计
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/1418
专题	物质科学与技术学院_PI研究组_杨波组
通讯作者	Yang, Bo; Hardacre, Christopher; Hu, P.
作者单位	1.ShanghaiTech Univ, Sch Phys Sci & Technol, 393 Middle Huaxia Rd, Shanghai 201210, Peoples R China 2.Queens Univ Belfast, Sch Chem & Chem Engn, CenTACat, Belfast BT9 5AG, Antrim, North Ireland 3.Univ Manchester, Sch Chem Engn & Analyt Sci, Sackville St, Manchester M13 9PL, Lancs, England 4.Johnson Matthey Catalysts, POB 1, Billingham TS23 1LB, Teesside, England
第一作者单位	物质科学与技术学院
通讯作者单位	物质科学与技术学院
第一作者的第一单位	物质科学与技术学院
推荐引用方式 GB/T 7714	Yang, Bo,Burch, Robbie,Hardacre, Christopher,et al. Selective hydrogenation of acetylene over Cu(211), Ag(211) and Au(211): Horiuti-Polanyi mechanism vs. non-Horiuti-Polanyi mechanism[J]. CATALYSIS SCIENCE & TECHNOLOGY,2017,7(7):1508-1514.
APA	Yang, Bo,Burch, Robbie,Hardacre, Christopher,Hu, P.,&Hughes, Philip.(2017).Selective hydrogenation of acetylene over Cu(211), Ag(211) and Au(211): Horiuti-Polanyi mechanism vs. non-Horiuti-Polanyi mechanism.CATALYSIS SCIENCE & TECHNOLOGY,7(7),1508-1514.
MLA	Yang, Bo,et al."Selective hydrogenation of acetylene over Cu(211), Ag(211) and Au(211): Horiuti-Polanyi mechanism vs. non-Horiuti-Polanyi mechanism".CATALYSIS SCIENCE & TECHNOLOGY 7.7(2017):1508-1514.