Theoretical study of partial oxidation of ethylene by vanadium trioxide cluster cation
文献类型：期刊论文
| 作者 | Wang ZheChen1,2,3; Ding XunLei1,2; Ma YanPing1,2; Cao Hai1,2,3; Wu XiaoNan1,2,3; Zhao YanXia1,2; He ShengGui1,2 |
| 刊名 | CHINESE SCIENCE BULLETIN
 |
| 出版日期 | 2009-08-01 |
| 卷号 | 54期号:16页码:2814-2821 |
| 关键词 | Vo(3)(+) Ethylene Partial Oxidation Dft Eta(2)-o(2) |
| ISSN号 | 1001-6538 |
| DOI | 10.1007/s11434-009-0276-2 |
| 英文摘要 | Density 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000269212800014 |
| 出版者 | SCIENCE PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/66515]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | He ShengGui |
| 作者单位 | 1.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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：化学研究所
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