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Experimental and Theoretical Study of Hydrogen Atom Abstraction from C2H6 and C4H10 by Zirconium Oxide Clusters Anions
Jia-bi Ma,Xiao-nan Wu,Yan-xia Zhao,Xun-lei Ding,Sheng-gui He*
Author NameAffiliationE-mail
Jia-bi Ma Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, ChinaGraduate School of Chinese Academy of Sciences, Beijing 100039, China  
Xiao-nan Wu Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, ChinaGraduate School of Chinese Academy of Sciences, Beijing 100039, China  
Yan-xia Zhao Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, ChinaGraduate School of Chinese Academy of Sciences, Beijing 100039, China  
Xun-lei Ding Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, ChinaGraduate School of Chinese Academy of Sciences, Beijing 100039, China  
Sheng-gui He* Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, ChinaGraduate School of Chinese Academy of Sciences, Beijing 100039, China shengguihe@iccas.ac.cn 
Abstract:
The reactions of anionic zirconium oxide clusters ZrxOy- with C2H6 and C4H10 are investi-gated by a time of flight mass spectrometer coupled with a laser vaporization cluster source.Hydrogen containing products Zr2O5H- and Zr3O7H- are observed after the reaction. Den-sity functional theory calculations indicate that the hydrogen abstraction is favorable in the reaction of Zr2O5- with C2H6, which supports that the observed Zr2O5H- and Zr3O7H- are due to hydrogen atom abstraction from the alkane molecules. This work shows a newpossible pathway in the reaction of zirconium oxide cluster anions with alkane molecules.
Key words:  Time of flight mass spectrometry, Zirconium oxide cluster anion, Reactivity, Density functional theory, Hydrogen atom abstraction
FundProject:
Experimental and Theoretical Study of Hydrogen Atom Abstraction from C2H6 and C4H10 by Zirconium Oxide Clusters Anions
马嘉璧,吴晓楠,赵艳霞,丁迅雷,何圣贵
摘要:
使用配有团簇产生和化学反应源的飞行时间质谱装置,研究了锆氧阴离子团簇ZrxOy-与乙烷和丁烷的反应. 在反应中发现了Zr2O5H-和Zr3O7H-产物. 用密度泛函理论研究了乙烷在Zr2O5-上的反应通道,发现乙烷脱氢反应可以发生,从而证明观察到的产物是源于脱氢反应. 该工作揭示了锆氧负离子团簇与烷烃反应中的新通道.
关键词:  飞行时间质谱,锆氧阴离子团簇,反应活性,密度泛函理论,脱氢反应
DOI:10.1088/1674-0068/23/02/133-137
分类号: