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 |
| 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 |
| 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 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/142015]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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：大连化学物理研究所
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