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	Experimental and theoretical study of hydrogen atom abstraction from ethylene by stoichiometric zirconium oxide clusters
	Wu, Xiao-nan1,2; Zhao, Yan-xia1,2; He, Sheng-gui1; Ding, Xun-lei1
刊名	Chinese journal of chemical physics
	2009-12-27
卷号	22期号:6页码:635-641
关键词	Time-of-flight mass spectrometer Zirconium oxide clusters Fast flow reactor Density functional theory Rice-ramsberger-kassel-marcus theory
ISSN号	1674-0068
DOI	10.1088/1674-0068/22/06/635-641
通讯作者	He, sheng-gui(shengguihe@iccas.ac.cn)
英文摘要	The reactions of cationic zirconium oxide clusters (zr(x)o(y)(+)) with ethylene (c(2)h(4)) were investigated by using a time-of-flight mass spectrometer coupled with a laser ablation/supersonic expansion cluster source. some hydrogen containing products (zro(2))(x)h(+) (x=1-4) were observed after the reaction. the density functional theory calculations indicate that apart from the common oxygen transfer reaction channel, the hydrogen abstraction channel can also occur in (zro(2))(x)(+) + c(2)h(4), which supports that the observed (zro(2))(x)h(+) may be due to (zro(2))(x)(+) + c(2)h(4) -> (zro(2))(x)h(+) + c(2)h(3). the rate constants of different reaction channels were also calculated by rice-ramsberger-kassel-marcus theory.
WOS关键词	VANADIUM-OXIDE ; PARTIAL OXIDATION ; BUILDING-BLOCKS ; CARBON-MONOXIDE ; GAS ; CATALYSTS ; METHANE ; DISCIPLINES ; ACTIVATION ; ACETYLENE
WOS研究方向	Physics
WOS类目	Physics, Atomic, Molecular & Chemical
语种	英语
出版者	CHINESE PHYSICAL SOC
WOS记录号	WOS:000273466600014
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2394689
专题	中国科学院大学
通讯作者	He, Sheng-gui
作者单位	1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Wu, Xiao-nan,Zhao, Yan-xia,He, Sheng-gui,et al. Experimental and theoretical study of hydrogen atom abstraction from ethylene by stoichiometric zirconium oxide clusters[J]. Chinese journal of chemical physics,2009,22(6):635-641.
APA	Wu, Xiao-nan,Zhao, Yan-xia,He, Sheng-gui,&Ding, Xun-lei.(2009).Experimental and theoretical study of hydrogen atom abstraction from ethylene by stoichiometric zirconium oxide clusters.Chinese journal of chemical physics,22(6),635-641.
MLA	Wu, Xiao-nan,et al."Experimental and theoretical study of hydrogen atom abstraction from ethylene by stoichiometric zirconium oxide clusters".Chinese journal of chemical physics 22.6(2009):635-641.

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