ICCAS OpenIR
C=C Bond Cleavage on Neutral VO3(V2O5)(n) Clusters
Dong, Feng1,3; Heinbuch, Scott2,3; Xie, Yan1,3; Bernstein, Elliot R.1,3; Rocca, Jorge J.2,3; Wang, Zhe-Chen4; Ding, Xun-Lei4; He, Sheng-Gui4
2009-01-28
Source PublicationJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
ISSN0002-7863
Volume131Issue:3Pages:1057-1066
AbstractThe reactions of neutral vanadium oxide clusters with alkenes (ethylene, propylene, 1-butene, and 1,3-butadiene) are investigated by experiments and density function theory (DFT) calculations. Single photon ionization through extreme ultraviolet radiation (EUV, 46.9 nm, 26.5 eV) is used to detect neutral cluster distributions and reaction products. In the experiments, we observe products (V2O5)(n)VO2CH2, (V2O5)(n)VO2C2H4, (V2O5)(n)VO2C3H4, and (V2O5)(n)VO2C3H6, for neural VmOn clusters in reactions with C2H4, C3H6, C4H6, and C4H8, respectively. The observation of these products indicates that the C=C bonds of alkenes can be broken on neutral oxygen rich vanadium oxide clusters with the general structure VO3(V2O5)(n=0,1,2...). DFT calculations demonstrate that the reaction VO3 + C3H6 -> VO2C2H4 + H2CO is thermodynamically favorable and overall barrierless at room temperature. They also provide a mechanistic explanation for the general reaction in which the C=C double bond of alkenes is broken on VO3(V2O5)(n=0,1,2...) clusters. A catalytic cycle for alkene oxidation on vanadium oxide is suggested based on our experimental and theoretical investigations. The reactions of VmOn with C6H6 and C2F4 are also investigated by experiments. The products VO2(V2O5)(n)C6H4 are observed for dehydration reactions between VmOn clusters and CA. No product is detected for VmOn clusters reacting with C2F4. The mechanisms of the reactions between VO3 and C2F4/C6H6 are also investigated by calculations at the B3LYP/TZVP level.
DOI10.1021/ja8065946
Indexed BySCI
Language英语
WOS IDWOS:000264791600046
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:61[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/66346
Collection中国科学院化学研究所
Corresponding AuthorBernstein, Elliot R.
Affiliation1.Colorado State Univ, Dept Chem, Ft Collins, CO 80523 USA
2.Colorado State Univ, Dept Elect & Comp Engn, Ft Collins, CO 80523 USA
3.Colorado State Univ, NSF ERC Extreme Ultraviolet Sci & Technol, Ft Collins, CO 80523 USA
4.Chinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Struct Chem Unstable & Stabel Speci, Inst Chem, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Dong, Feng,Heinbuch, Scott,Xie, Yan,et al. C=C Bond Cleavage on Neutral VO3(V2O5)(n) Clusters[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,2009,131(3):1057-1066.
APA Dong, Feng.,Heinbuch, Scott.,Xie, Yan.,Bernstein, Elliot R..,Rocca, Jorge J..,...&He, Sheng-Gui.(2009).C=C Bond Cleavage on Neutral VO3(V2O5)(n) Clusters.JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,131(3),1057-1066.
MLA Dong, Feng,et al."C=C Bond Cleavage on Neutral VO3(V2O5)(n) Clusters".JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 131.3(2009):1057-1066.
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