Experimental and Theoretical Study of Hydrogen Atom Abstraction from C2H6 and C4H10 by Zirconium Oxide Clusters Anions  

乙烷和丁烷在锆氧阴离子团簇上脱氢反应的实验和理论研究

作　　者：马嘉璧[1,2] 吴晓楠[1,2] 赵艳霞[1,2] 丁迅雷[1] 何圣贵[1] 

机构地区：[1]北京分子科学国家实验室、分子动态与稳态结构国家重点实验室、中国科学院化学研究所,北京100190 [2]中国科学院研究生院,北京100039

出　　处：《Chinese Journal of Chemical Physics》2010年第2期133-137,I0001,共6页化学物理学报（英文）

基　　金：This work was supported by the Chinese Academy of Sciences （Hundred Talents Fund）, the National Natural Science Foundation of China （No.20703048 and No.20803083）, and the Center of Molecular Science Foundation of Institute of Chemistry, Chinese Academy of Sciences （No.CMS-LX200902）.

摘　　要：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.

关 键 词：Time of flight mass spectrometry Zirconium oxide cluster anion Reactivity Density functional theory Hydrogen atom abstraction 

分 类 号：O[理学]