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Experimental and Theoretical Study of Hydrogen Atom Abstraction from Ethylene by Stoichiometric Zirconium Oxide Clusters
Xiao-nan Wu1,2, Yan-xia Zhao1,2, Sheng-gui He*1, Xun-lei Ding*1
1.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;2.Graduate University of the Chinese Academy of Scie
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1,2, 赵艳霞1,2, 何圣贵*1, 丁迅雷*1
1.北京分子科学国家实验室,中国科学院化学研究所分子动态与稳态结构国家重点实验室,北京100190;2.中国科学院研究生院,北京100049
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: