NDLI: Experimental and theoretical studies of the reaction between cationic vanadium oxide clusters and acetylene

Content Provider	Springer Nature Link
Author	Yin, Shi Ma, YanPing Du, Lin He, ShengGui Ge, MaoFa
Copyright Year	2008
Abstract	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, ∼ 1.14 kPa), under near room temperature (T, ∼ 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 nonobservation 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.
Starting Page	3829
Ending Page	3838
Page Count	10
File Format	PDF
ISSN	10016538
Journal	Chinese Science Bulletin
Volume Number	53
Issue Number	24
e-ISSN	18619541
Language	English
Publisher	SP Science in China Press
Publisher Date	2008-12-19
Publisher Place	Heidelberg
Access Restriction	Subscribed
Subject Keyword	time of flight mass spectrometer vanadium oxide clusters fast flow reactor reactivity DFT Engineering Geosciences Science Chemistry/Food Science Physics Life Sciences
Content Type	Text
Resource Type	Article
Subject	Multidisciplinary

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