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题名: A DFT Exploration of Efficient Catalysts Based on Metal-Salen Monomers for the Cycloaddition Reaction of CO2 to Propylene Oxide
作者: Wu, Tao1, 2;  Wang, Tingting2;  Sun, Lei2;  Deng, Kaiming1;  Deng, Weiqiao2;  Lu, Ruifeng1, 2
关键词: apparent barrier ;  binding energy ;  CO2 conversion ;  DFT ;  metal-Salen monomer
刊名: CHEMISTRYSELECT
发表日期: 2017-05-31
DOI: 10.1002/slct.201700043
卷: 2, 页:4533-4537
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: Using quantum chemistry calculations, we explored the interactions between non-rare earth metal-salophen complex (M-Salen) monomers and propylene oxide (PO) and explored the catalytic mechanisms for the cycloaddition reaction of CO2 to epoxides by the M-Salen monomers. Our theoretical results demonstrated that a larger binding energy for M-Salen interacting with PO results in a lower apparent barrier height for the cycloaddition reaction. The Cr-III-Salen monomer possessed the lowest apparent barrier, while the Al-III-Salen monomer showed the highest barrier along the reaction pathway, which are consistent with experimental results. In addition, a low apparent barrier was found for the Sc-III-Salen monomer, suggesting another potential conjugated microporous polymer catalyst for CO2 conversion.
关键词[WOS]: DENSITY-FUNCTIONAL THERMOCHEMISTRY ;  CONJUGATED MICROPOROUS POLYMER ;  CYCLIC CARBONATE SYNTHESIS ;  AB-INITIO ;  MOLECULAR CALCULATIONS ;  IONIC LIQUIDS ;  COMPLEXES ;  CAPTURE ;  EPOXIDES ;  DIOXIDE
语种: 英语
WOS记录号: WOS:000403256200034
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/152193
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Nanjing Univ Sci & Technol, Dept Appl Phys, Nanjing 210094, Jiangsu, Peoples R China
2.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

Recommended Citation:
Wu, Tao,Wang, Tingting,Sun, Lei,et al. A DFT Exploration of Efficient Catalysts Based on Metal-Salen Monomers for the Cycloaddition Reaction of CO2 to Propylene Oxide[J]. CHEMISTRYSELECT,2017,2:4533-4537.
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