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Experimental and Theoretical Study of Hydrogen Atom Abstraction from Ethylene by Stoichiometric Zirconium Oxide Clusters
Xiao-nan Wu,Yan-xia Zhao,Sheng-gui He*,Xun-lei Ding*
Author NameAffiliationE-mail
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 University of the Chinese Academy of Scie  
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 University of the Chinese Academy of Scie  
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, China shengguihe@iccas.ac.cn 
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, China dingxl@iccas.ac.cn 
Abstract:
The reactions of cationic zirconium oxide clusters ZrxOy+ with ethylene (C2H4) were inves-tigated by using a time-of-flight mass spectrometer coupled with a laser ablation/supersonic expansion cluster source. Some hydrogen containing products (ZrO2)xH+ (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 (ZrO2)x++C2H4, which supports that the observed (ZrO2)xH+ may be due to (ZrO2)x++C2H4→(ZrO2)xH++C2H3. The rate constants of different reaction channels were also calculated by Rice-Ramsberger-Kassel-Marcus theory.
Key words:  Time-of-flight mass spectrometer, Zirconium oxide clusters, Fast flow reactor, Density functional theory, Rice-Ramsberger-Kassel-Marcus theory
FundProject:
Experimental and Theoretical Study of Hydrogen Atom Abstraction from Ethylene by Stoichiometric Zirconium Oxide Clusters
吴晓楠,赵艳霞,何圣贵*,丁迅雷*
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,研究了锆氧阳离子团簇ZrxOy+和乙烯的反应. 在这个反应中,发现了产物(ZrO2)xH+ (x=1~4). 使用密度泛函理论研究了乙烯在Zr2O4+上的反应通道,发现除了通常的氧转移反应外,乙烯脱氢反应也可以发生,从而支持观察到的产物(ZrO2
关键词:  飞行时间质谱仪,锆氧化物团簇,快速流动管反应器,反应活性,密度泛函理论,RRKM理论
DOI:10.1088/1674-0068/22/06/635-641
分类号: