ICCAS OpenIR
Experimental and theoretical studies of the reaction between cationic vanadium oxide clusters and acetylene
Yin Shi1,2,3; Ma YanPing1,2; Du Lin1,2,3; He ShengGui1,2; Ge MaoFa1,2
2008-12-01
Source PublicationCHINESE SCIENCE BULLETIN
ISSN1001-6538
Volume53Issue:24Pages:3829-3838
AbstractThe 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.
KeywordTime Of Flight Mass Spectrometer Vanadium Oxide Clusters Fast Flow Reactor Reactivity Dft
DOI10.1007/s11434-008-0502-3
Indexed BySCI
Language英语
WOS IDWOS:000261951300007
PublisherSCIENCE PRESS
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/63542
Collection中国科学院化学研究所
Corresponding AuthorHe ShengGui
Affiliation1.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
Recommended Citation
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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