DFT studies on the reaction mechanism of cross-metathesis of ethylene and 2-butylene to propylene over heterogeneous Mo/HBeta catalyst
文献类型：期刊论文
| 作者 | Li, Xin1,2; Guan, Jing1; Zheng, Anmin3; Zhou, Danhong1,4; Han, Xiuwen1; Zhang, Weiping1; Bao, Xinhe1 |
| 刊名 | JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
 |
| 出版日期 | 2010-09-01 |
| 卷号 | 330期号:1-2页码:99-106 |
| 关键词 | DFT calculations Mo/HBeta catalyst Olefin metathesis Reaction mechanism Active species |
| 产权排序 | 第三 |
| 英文摘要 | Density functional theory (DFT) calculations were performed to study the detailed reaction mechanism of the cross-metathesis of ethylene and 2-butylene over heterogeneous Mo/HBeta catalysts. The whole process is divided into two stages: the initiation of Mo-carbene species from Mo-oxo precursors and the propagating process by these active sites to yield propylene. The formation of initial Mo-carbene takes place via the endothermic addition and the subsequent decomposition of the oxametallacyclobutane intermediate. In the propagating stage to yield the final products, Mo=CHCH3 firstly reacts with ethylene to form Mo=CH2, which would further react with 2-butylene to give another propylene molecule. The oxidation states of the Mo species have great influences on the reactivities associated with these two stages. It is unfavorable for Mo-IV-oxo precursors to produce Mo-alkylidene species compared with Mo-VI and Mo-V sites. The energy barriers indicate that the Mo-VI and Mo-V-alkylidene species could catalyze the olefin metathesis reaction, but Mo-V ones are more preferred to be the active sites. The calculation results are consistent with our previous XPS results. (C) 2010 Elsevier B.V. All rights reserved. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 学科主题 | 波谱分析 |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | DENSITY-FUNCTIONAL THEORY ; RHENIUM OXIDE CATALYSTS ; OLEFIN METATHESIS ; THEORETICAL PERSPECTIVE ; INITIAL RATES ; ZEOLITE-BETA ; ACTIVE-SITES ; MAS NMR ; MO ; ALUMINA |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000282632600013 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/2023]  |
| 专题 | 武汉物理与数学研究所_2011年以前论文发表（包括2011年） |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Nucl Magnet Resonance & Atom & Mol, Wuhan 430071, Peoples R China 4.Liaoning Normal Univ, Coll Chem & Chem Engn, Inst Chem Functionalized Mat, Dalian 116029, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Xin,Guan, Jing,Zheng, Anmin,et al. DFT studies on the reaction mechanism of cross-metathesis of ethylene and 2-butylene to propylene over heterogeneous Mo/HBeta catalyst[J]. JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL,2010,330(1-2):99-106. |
| APA | Li, Xin.,Guan, Jing.,Zheng, Anmin.,Zhou, Danhong.,Han, Xiuwen.,...&Bao, Xinhe.(2010).DFT studies on the reaction mechanism of cross-metathesis of ethylene and 2-butylene to propylene over heterogeneous Mo/HBeta catalyst.JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL,330(1-2),99-106. |
| MLA | Li, Xin,et al."DFT studies on the reaction mechanism of cross-metathesis of ethylene and 2-butylene to propylene over heterogeneous Mo/HBeta catalyst".JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL 330.1-2(2010):99-106. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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