ICCAS OpenIR
Theoretical study of partial oxidation of ethylene by vanadium trioxide cluster cation
Wang ZheChen1,2,3; Ding XunLei1,2; Ma YanPing1,2; Cao Hai1,2,3; Wu XiaoNan1,2,3; Zhao YanXia1,2; He ShengGui1,2
2009-08-01
Source PublicationCHINESE SCIENCE BULLETIN
ISSN1001-6538
Volume54Issue:16Pages:2814-2821
AbstractDensity functional theory (DFT) study of reaction between vanadium trioxide cluster cation (VO (3) (+) ) and ethylene (C(2)H(4)) to yield VO (2) (+) + CH(3)CHO (acetaldehyde) and VO(2)CH (2) (+) + HCHO (formaldehyde) is carried out. Structures of all reactants, products, intermediates, and transition state in the reaction have been optimized and characterized. The results show unexpected barriers in the reaction due to the existence of a eta(2)-O(2) moiety in the ground state structure of VO (3) (+) . The initial reaction steps combining ethylene adsorption, C=C activation and O-O cleavage are proposed as rate limiting processes. Comparison of reactions of VO (3) (+) + C(2)H(4) with VO(3) + C(2)H(4) and VO (2) (+) + C(2)H(4) in the previous studies is made in detail. The results of this work may shed light on the understanding of C=C bond cleavage in related heterogeneous catalysis.
KeywordVo(3)(+) Ethylene Partial Oxidation Dft Eta(2)-o(2)
DOI10.1007/s11434-009-0276-2
Indexed BySCI
Language英语
WOS IDWOS:000269212800014
PublisherSCIENCE PRESS
Citation statistics
Cited Times:15[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/66516
Collection中国科学院化学研究所
Corresponding AuthorHe ShengGui
Affiliation1.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, 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
Wang ZheChen,Ding XunLei,Ma YanPing,et al. Theoretical study of partial oxidation of ethylene by vanadium trioxide cluster cation[J]. CHINESE SCIENCE BULLETIN,2009,54(16):2814-2821.
APA Wang ZheChen.,Ding XunLei.,Ma YanPing.,Cao Hai.,Wu XiaoNan.,...&He ShengGui.(2009).Theoretical study of partial oxidation of ethylene by vanadium trioxide cluster cation.CHINESE SCIENCE BULLETIN,54(16),2814-2821.
MLA Wang ZheChen,et al."Theoretical study of partial oxidation of ethylene by vanadium trioxide cluster cation".CHINESE SCIENCE BULLETIN 54.16(2009):2814-2821.
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