| 乙烯在化学计量锆氧阳离子团簇上脱氢反应的 |
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| 作者单位： | 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;中国科学院研究生院,北京 100049;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 |
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| 基金项目： | VI. ACKNOWLEDGEMENTS This work was supported by the Hundred Talents fund of The Chinese Academy of Sciences, the National Natural Science Foundation of China （No.20703048, No.20803083, and No.20933008）, the Center for Molecular Science Foundation of Institute of Chemistry, Chinese Academy of Sciences （No.CMS-CX200803）, and the National Basic Research Programs of China （No.2006CB932100 and No.2006CB806200）. |
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| 摘 要： | The reactions of cationic zirconium oxide clusters （ZrxOy^＋） with ethylene （C2H4） were investigated 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-Rarnsberger-Kassel-Marcus theory.
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| 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 |
Experimental and Theoretical Study of Hydrogen Atom Abstraction from Ethylene by Stoichiometric Zirconium Oxide Clusters |
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| Xiao-nan Wu,;Yan-xia Zhao,;Sheng-gui He,;Xun-lei Ding. 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. DOI: 10.1088/1674-0068/22/06/635-641 |
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| Authors: | Xiao-nan Wu, Yan-xia Zhao, Sheng-gui He, Xun-lei Ding |
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| Affiliation: | {{each article.affiliations aff i}} {{if aff.addressEn && aff.addressEn != }} {{if aff.label && aff.label != && article.affiliations.length != 1}}{{@ aff.label}}.{{/if}}{{@ aff.addressEn}}{{/if}} {{/each}} |
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| 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. |
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| Keywords: | Time-of-flight mass spectrometer Zirconium oxide clusters Fast flow reactor Density functional theory Rice-Ramsberger-Kassel-Marcus theory |
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