Mechanisms behind high CO2/CH4 selectivity using ZIF-8 metal organic frameworks with encapsulated ionic liquids: A computational study
文献类型：期刊论文
| 作者 | Yu, Tianhao1,2; Cai, Qiong2; Lian, Guoping2,3; Bai, Yinge1; Zhang, Xiaochun1; Zhang, Xiangping1; Liu, Lei1; Zhang, Suojiang1 |
| 刊名 | Chemical Engineering Journal
 |
| 出版日期 | 2021-09-01 |
| 卷号 | 419 |
| ISSN号 | 13858947 |
| 关键词 | Separation - Metal-Organic Frameworks - Viscosity - Ionic liquids |
| DOI | 10.1016/j.cej.2021.129638 |
| 英文摘要 | CO2/CH4 separation using ionic liquids (ILs) encapsulated metal-organic frameworks (MOFs), especially ZIF-8, has shown promise as a new technique for separating CO2 from CH4. However, the mechanisms behind the high CO2/CH4 selectivity of the method remain indistinct. Here we report the progress of understanding the mechanisms from examining the ZIF-8 aperture configuration variation using DFT and MD simulations. The results indicate that the pristine aperture configuration exhibits the best separation performance, and the addition of ILs prevents the apertures from large swing (i.e. configuration variation). Subsequently, the effect of IL viscosity on the ZIF-8 configuration variation was investigated. MD simulations also show that the pristine aperture configuration is more stabilized by ILs with large viscosity (0-87Cp). Further increase of IL viscosity above 87Cp did not result in noticeable changes in the aperture stability. 漏 2021 Elsevier B.V. |
| 学科主题 | Carbon Dioxide |
| 项目编号 | This work was financially supported by National Key R&D Program of China (2017YFB0603301), the National Natural Science Foundation of China (21890762, 21921005, 21978293), and CAS Pioneer Hundred Talents Program (L.L.). |
| 出版者 | Elsevier B.V. |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/60298]  |
| 作者单位 | 1.Beijing Key Laboratory of Ionic Liquids Clean Process, Institute of Process Engineering, Chinese Academy of Sciences, Beijing; 100049, China 2.Department of Chemical Process Engineering, University of Surrey, Guildford; Surrey; GU2 7XH, United Kingdom 3.Unilever Research Colworth, Colworth Park, Sharnbrook; Bedfordshire; MK44 1LQ, United Kingdom |
| 推荐引用方式 GB/T 7714 | Yu, Tianhao,Cai, Qiong,Lian, Guoping,et al. Mechanisms behind high CO2/CH4 selectivity using ZIF-8 metal organic frameworks with encapsulated ionic liquids: A computational study[J]. Chemical Engineering Journal,2021,419. |
| APA | Yu, Tianhao.,Cai, Qiong.,Lian, Guoping.,Bai, Yinge.,Zhang, Xiaochun.,...&Zhang, Suojiang.(2021).Mechanisms behind high CO2/CH4 selectivity using ZIF-8 metal organic frameworks with encapsulated ionic liquids: A computational study.Chemical Engineering Journal,419. |
| MLA | Yu, Tianhao,et al."Mechanisms behind high CO2/CH4 selectivity using ZIF-8 metal organic frameworks with encapsulated ionic liquids: A computational study".Chemical Engineering Journal 419(2021). |
入库方式： OAI收割
来源：过程工程研究所
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