Experimental and theoretical studies of the reaction between cationic vanadium oxide clusters and acetylene
文献类型：期刊论文
| 作者 | Yin Shi1,2,3; Ma YanPing1,2; Du Lin1,2,3; He ShengGui1,2; Ge MaoFa1,2 |
| 刊名 | CHINESE SCIENCE BULLETIN
 |
| 出版日期 | 2008-12-01 |
| 卷号 | 53期号:24页码:3829-3838 |
| 关键词 | Time Of Flight Mass Spectrometer Vanadium Oxide Clusters Fast Flow Reactor Reactivity Dft |
| ISSN号 | 1001-6538 |
| DOI | 10.1007/s11434-008-0502-3 |
| 英文摘要 | 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, similar to 1.14 kPa), under near room temperature (T, similar to 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 non-observation 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000261951300007 |
| 出版者 | SCIENCE PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/63541]  |
| 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, BNLMS, 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 | Yin Shi,Ma YanPing,Du Lin,et al. Experimental and theoretical studies of the reaction between cationic vanadium oxide clusters and acetylene[J]. CHINESE SCIENCE BULLETIN,2008,53(24):3829-3838. |
| APA | Yin Shi,Ma YanPing,Du Lin,He ShengGui,&Ge MaoFa.(2008).Experimental and theoretical studies of the reaction between cationic vanadium oxide clusters and acetylene.CHINESE SCIENCE BULLETIN,53(24),3829-3838. |
| MLA | Yin Shi,et al."Experimental and theoretical studies of the reaction between cationic vanadium oxide clusters and acetylene".CHINESE SCIENCE BULLETIN 53.24(2008):3829-3838. |
入库方式： OAI收割
来源：化学研究所
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