中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Experimental and theoretical studies of the reaction between cationic vanadium oxide clusters and acetylene

文献类型:期刊论文

作者Yin Shi1,2,3; Ma YanPing1,2; Du Lin1,2,3; He ShengGui1,2; Ge MaoFa1,2
刊名Chinese science bulletin
出版日期2008-12-01
卷号53期号:24页码:3829-3838
关键词Time of flight mass spectrometer Vanadium oxide clusters Fast flow reactor Reactivity Dft
ISSN号1001-6538
DOI10.1007/s11434-008-0502-3
通讯作者He shenggui(shengguihe@iccas.ac.cn)
英文摘要The time of flight mass spectrometer coupled with a laser ablation/supersonic expansion cluster source and a fast flow reactor was adopted to study the reactivity of cationic vanadium oxide clusters (v(m)o(n)(+)) toward acetylene (c(2)h(2)) molecules under gas phase (p, similar to 1.14 kpa), under near room temperature (t, similar to 350 k) conditions. association products, v(m)o(n)c(2)h(2)(+) (m,n = 2,4; 2,6; 3,7-8; 4,9-11; 5,12-13; 6,13-16, and 7,17), are observed. the oxidation of c(2)h(2) by (v(2)o(5))(n)(+)(n = 1-3) is experimentally identified. the reactivity of (v(2)o(5))(n)(+) decreases as n increases. density functional theory (dft) calculations were carried out to interpret the reaction mechanisms. the dft results indicate that a terminal oxygen atom from v(2)o(5)(+) can transfer overall barrierlessly to c(2)h(2) at room temperature, which is in agreement with the experimental observation. other experimental results such as the observation of v(2)o(6)c(2)h(2)(+) and non-observation of v(2)o(7,8)c(2)h(2)(+) in the experiments are also well interpreted based on the dft calculations. the reactivity of vanadium oxide clusters toward acetylene and other hydrocarbons may be considered in identifying molecular level mechanisms for related heterogeneous catalysis.
WOS关键词ANION PHOTOELECTRON-SPECTROSCOPY ; EQUILIBRIUM GEOMETRIES ; ETHYLENE ; DENSITY ; IONS ; CHEMISTRY ; CATALYSTS ; ETHANE ; OXYGEN ; VXOY+
WOS研究方向Science & Technology - Other Topics
WOS类目Multidisciplinary Sciences
语种英语
WOS记录号WOS:000261951300007
出版者SCIENCE PRESS
URI标识http://www.irgrid.ac.cn/handle/1471x/2385739
专题中国科学院大学
通讯作者He ShengGui
作者单位1.Chinese Acad Sci, BNLMS, Beijing 100190, Peoples R China
2.Chinese Acad Sci, State Key Lab Struct Chem Unstable & Stable Speci, Inst Chem, Beijing 100190, Peoples R China
3.Chinese Acad Sci, Grad Univ, Beijing 100039, Peoples R China
推荐引用方式
GB/T 7714
Yin Shi,Ma YanPing,Du Lin,et al. Experimental and theoretical studies of the reaction between cationic vanadium oxide clusters and acetylene[J]. Chinese science bulletin,2008,53(24):3829-3838.
APA Yin Shi,Ma YanPing,Du Lin,He ShengGui,&Ge MaoFa.(2008).Experimental and theoretical studies of the reaction between cationic vanadium oxide clusters and acetylene.Chinese science bulletin,53(24),3829-3838.
MLA Yin Shi,et al."Experimental and theoretical studies of the reaction between cationic vanadium oxide clusters and acetylene".Chinese science bulletin 53.24(2008):3829-3838.

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来源:中国科学院大学

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