The Effect of Support Acidity on Olefin Metathesis over Heterogeneous Mo/HBeta Catalyst: A DFT Study
文献类型：期刊论文
| 作者 | Li, Xin1,2; Zheng, Anmin3; Guan, Jing1; Han, Xiuwen1; Zhang, Weiping1; Bao, Xinhe1 |
| 刊名 | CATALYSIS LETTERS
 |
| 出版日期 | 2010-08-01 |
| 卷号 | 138期号:1-2页码:116-123 |
| 关键词 | DFT calculations Olefin metathesis Mo/HBeta catalyst Reaction mechanism Zeolite acidity |
| 产权排序 | 第三 |
| 英文摘要 | The effect of support acidity on the cross-metathesis of ethylene and 2-butylene to propylene over heterogeneous Mo/HBeta catalyst was studied by density functional theory (DFT) calculations. The zeolite acidity was mimicked by changing the terminating Si-H bond lengths. Both of the initiating formation and propagating processes of Mo-carbene were investigated. It is found that there is a correlation between the zeolite acidity and the activation barrier. The influence of acidity on the initial Mo-carbene formation process is greater than that on the next process catalyzed by this active site. Theoretical calculations reveal that the heterogeneous catalyst with more acidic support could have better olefin metathesis activities, which is consistent with the experimental findings in the literature. |
| 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 ; SOLID-STATE NMR ; ZEOLITE-BETA ; AB-INITIO ; MO ; ALUMINA ; SITES ; OXIDE ; MECHANISM ; EXCHANGE |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000279454300019 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/2057]  |
| 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, State Key Lab Nucl Magnet Resonance & Atom & Mol, Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Xin,Zheng, Anmin,Guan, Jing,et al. The Effect of Support Acidity on Olefin Metathesis over Heterogeneous Mo/HBeta Catalyst: A DFT Study[J]. CATALYSIS LETTERS,2010,138(1-2):116-123. |
| APA | Li, Xin,Zheng, Anmin,Guan, Jing,Han, Xiuwen,Zhang, Weiping,&Bao, Xinhe.(2010).The Effect of Support Acidity on Olefin Metathesis over Heterogeneous Mo/HBeta Catalyst: A DFT Study.CATALYSIS LETTERS,138(1-2),116-123. |
| MLA | Li, Xin,et al."The Effect of Support Acidity on Olefin Metathesis over Heterogeneous Mo/HBeta Catalyst: A DFT Study".CATALYSIS LETTERS 138.1-2(2010):116-123. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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