ICCAS OpenIR
Partial oxidation of propylene catalyzed by VO3 clusters: A density functional theory study
Wang, Zhe-Chen1,2; Xue, Wei1,2; Ma, Yan-Ping1; Ding, Xun-Lei1; He, Sheng-Gui1; Dong, Feng4; Heinbuch, Scott3; Rocca, Jorge J.3; Bernstein, Elliot R.4
2008-07-03
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
ISSN1089-5639
Volume112Issue:26Pages:5984-5993
AbstractDensity functional theory (DFT) calculations are carried out to investigate partial oxidation of propylene over neutral VO3 clusters. C=C bond cleavage products CH3CHO + VO2CH2 and HCHO + VO2CHCH3 can be formed overall barrierlessly from the reaction of propylene with VO3 at room temperature. Formation of hydrogen transfer products H2O + VO2C3H4, CH2=CHCHO + VO2H2, CH3CHCHO + VO2, and (CH3)(2)CO + VO2 is subject to tiny (0.01 eV) or small (0.06 eV, 0.19 eV) overall free energy barriers, although their formation is thermodynamically more favorable than the formation of C=C bond cleavage products. These DFT results are in agreement with recent experimental observations. VO3 regeneration processes at room temperature are also investigated through reaction Of 02 with the C=C bond cleavage products VO2CH2 and VO2CHCH3. The following barrierless reaction channels are identified: VO2CH2 + O-2 -> VO3 + CH2O; VO2CH2 + O-2 - VO3C + H2O, VO3C + O-2 -> VO3 + CO2; VO2CHCH3 + O-2 -> VO3 + CH3CHO; and VO2CHCH3 + O-2 -> VO3C + CH3OH, VO3C + O-2 -> VO3 + CO2. The kinetically most favorable reaction products are CH3CHO, H2O, and CO2 in the gas phase model catalytic cycles. The results parallel similar behavior in the selective oxidation of propylene over condensed phase V2O5/SiO2 catalysts.
DOI10.1021/jp7115774
Indexed BySCI
Language英语
WOS IDWOS:000257155700030
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:45[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/64566
Collection中国科学院化学研究所
Corresponding AuthorHe, Sheng-Gui
Affiliation1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing Natl Lab Mol Sci, Beijing 100080, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
3.Colorado State Univ, Dept Elect & Comp Engn, Ft Collins, CO 80523 USA
4.Colorado State Univ, Dept Chem, Ft Collins, CO 80523 USA
Recommended Citation
GB/T 7714
Wang, Zhe-Chen,Xue, Wei,Ma, Yan-Ping,et al. Partial oxidation of propylene catalyzed by VO3 clusters: A density functional theory study[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2008,112(26):5984-5993.
APA Wang, Zhe-Chen.,Xue, Wei.,Ma, Yan-Ping.,Ding, Xun-Lei.,He, Sheng-Gui.,...&Bernstein, Elliot R..(2008).Partial oxidation of propylene catalyzed by VO3 clusters: A density functional theory study.JOURNAL OF PHYSICAL CHEMISTRY A,112(26),5984-5993.
MLA Wang, Zhe-Chen,et al."Partial oxidation of propylene catalyzed by VO3 clusters: A density functional theory study".JOURNAL OF PHYSICAL CHEMISTRY A 112.26(2008):5984-5993.
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