Experimental and Theoretical Study of Hydrogen Atom Abstraction from Ethylene by Stoichiometric Zirconium Oxide Clusters
Experimental and Theoretical Study of Hydrogen Atom Abstraction from Ethylene by Stoichiometric Zirconium Oxide Clusters作者机构: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 Graduate University of the Chinese Academy of Sciences Beijing 200049 China
出 版 物:《Chinese Journal of Chemical Physics》 (化学物理学报(英文))
年 卷 期:2009年第22卷第6期
页 面:635-641,J0002页
核心收录:
学科分类:07[理学] 08[工学] 070203[理学-原子与分子物理] 0805[工学-材料科学与工程(可授工学、理学学位)] 080502[工学-材料学] 0702[理学-物理学]
基 金: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)
主 题:Time-of-flight mass spectrometer Zirconium oxide clusters Fast flow reactor Density functional theory Rice-Ramsberger-Kassel-Marcus theory
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.