Gas separation by ionic liquids: A theoretical study
文献类型：期刊论文
| 作者 | Zhao, YS; Pan, MG; Kang, XJ; Tu, WH; Gao, HS; Zhang, XP; Zhao, Yongsheng; Pan, Mingguang; Kang, Xuejing; Tu, Wenhui |
| 刊名 | CHEMICAL ENGINEERING SCIENCE
 |
| 出版日期 | 2018 |
| 卷号 | 189页码:43 |
| 关键词 | Ionic liquids HYDROGEN-BONDS Gas separation AB-INITIO CO2 capture ENERGY DECOMPOSITION Mechanism CO2 Hydrogen bond ABSORPTION COMPLEXES MOLECULES DENSITIES DATABASE CAPTURE |
| ISSN号 | 0009-2509 |
| DOI | 10.1016/j.ces.2018.05.044 |
| 文献子类 | Article |
| 英文摘要 | Ionic liquids (ILs) have great potential for separating gases as well as avoiding solvent loss and environmental pollution. An in-depth understanding of the interaction mechanism between ILs and gases is extremely important for exploring and developing high-performing ILs for gas separation. Quantum chemistry is a powerful approach for gaining insight into separation mechanisms. Herein, with the aid of this method, the interaction mechanisms of three representative ILs, i.e., diethylmethylsulfonium tricyan degrees methane ([S-221][CCN3]), triethylsulfonium acetate ([S-222][Ace]), and 1-2(-hydroxyethyl )-3-methylimidazolium bisKtrifluoromethyl)sulfonyllimide ([OHemim][NTf2]), with CO2/CH4, C2H2/C2H4, and NH3/CH4 mixtures are studied. The results show that hydrogen bonds (H-bonds), which are mainly electrostatic dominant (and sometimes even covalent dominant when the H-bond is sufficiently strong), play a crucial role in gas separation. Furthermore, there is a linear relationship between the distance of the H-bonds and both electron density (rho(BCP)) and Laplacian values (del(2)rho(BCP)). Symmetry adapted perturbation theory revealed that electrostatic energies are the main contributors to the total attractive energies between ILs and gases ([OHemim][NTf2]-NH3, [S-221][CCN3]-CO2, and [S-222][Ace]-C2H2). Therefore, based on the above results, we can design the ILs with specific functional groups, which are easy to form Hbonds with the gases to be separated. (C) 2018 Elsevier Ltd. All rights reserved. |
| WOS记录号 | WOS:000437974700004 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/26705]  |
| 专题 | 中国科学院过程工程研究所 |
| 推荐引用方式 GB/T 7714 | Zhao, YS,Pan, MG,Kang, XJ,et al. Gas separation by ionic liquids: A theoretical study[J]. CHEMICAL ENGINEERING SCIENCE,2018,189:43, 55. |
| APA | Zhao, YS.,Pan, MG.,Kang, XJ.,Tu, WH.,Gao, HS.,...&Zhang, Xiangping.(2018).Gas separation by ionic liquids: A theoretical study.CHEMICAL ENGINEERING SCIENCE,189,43. |
| MLA | Zhao, YS,et al."Gas separation by ionic liquids: A theoretical study".CHEMICAL ENGINEERING SCIENCE 189(2018):43. |
入库方式： OAI收割
来源：过程工程研究所
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