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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
2009-12-27
Source PublicationCHINESE JOURNAL OF CHEMICAL PHYSICS
ISSN1674-0068
Volume22Issue:6Pages:635-641
AbstractThe 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.
KeywordTime-of-flight Mass Spectrometer Zirconium Oxide Clusters Fast Flow Reactor Density Functional Theory Rice-ramsberger-kassel-marcus Theory
DOI10.1088/1674-0068/22/06/635-641
Indexed BySCI
Language英语
WOS IDWOS:000273466600014
PublisherCHINESE PHYSICAL SOC
Citation statistics
Cited Times:11[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/66072
Collection中国科学院化学研究所
Corresponding AuthorHe, Sheng-gui
Affiliation1.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
Recommended Citation
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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