A DFT Exploration of Efficient Catalysts Based on Metal-Salen Monomers for the Cycloaddition Reaction of CO2 to Propylene Oxide
文献类型：期刊论文
| 作者 | Wu, Tao1,2; Wang, Tingting1; Sun, Lei1; Deng, Kaiming2; Deng, Weiqiao1; Lu, Ruifeng1,2 |
| 刊名 | CHEMISTRYSELECT
 |
| 出版日期 | 2017-05-31 |
| 卷号 | 2页码:4533-4537 |
| 关键词 | Apparent Barrier Binding Energy Co2 Conversion Dft Metal-salen Monomer |
| DOI | 10.1002/slct.201700043 |
| 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000403256200034 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/152193]  |
| 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, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China 2.Nanjing Univ Sci & Technol, Dept Appl Phys, Nanjing 210094, Jiangsu, Peoples R China |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Wu, Tao,Wang, Tingting,Sun, Lei,Deng, Kaiming,Deng, Weiqiao,&Lu, Ruifeng.(2017).A DFT Exploration of Efficient Catalysts Based on Metal-Salen Monomers for the Cycloaddition Reaction of CO2 to Propylene Oxide.CHEMISTRYSELECT,2,4533-4537. |
| MLA | Wu, Tao,et al."A DFT Exploration of Efficient Catalysts Based on Metal-Salen Monomers for the Cycloaddition Reaction of CO2 to Propylene Oxide".CHEMISTRYSELECT 2(2017):4533-4537. |
入库方式： OAI收割
来源：大连化学物理研究所
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