Knowledge Management System Of Institute of process engineering,CAS
| High CO2 absorption capacity of metal-based ionic liquids: A molecular dynamics study | |
| Li, Biwen1,2; Wang, Chenlu2; Zhang, Yaqin2; Wang, Yanlei2 | |
| 2021-04-01 | |
| Source Publication | GREEN ENERGY & ENVIRONMENT
 |
| ISSN | 2096-2797 |
| Volume | 6Issue:2Pages:253-260 |
| Abstract | The absorption of CO2 is of importance in carbon capture, utilization, and storage technology for greenhouse gas control. In the present work, we clarified the mechanism of how metal-based ionic liquids (MBILs), Bmim[XCln](m) (X is the metal atom), enhance the CO2 absorption capacity of ILs via performing molecular dynamics simulations. The sparse hydrogen bond interaction network constructed by CO2 and MBILs was identified through the radial distribution function and interaction energy of CO2-ion pairs, which increase the absorption capacity of CO2 in MBILs. Then, the dynamical properties including residence time and self-diffusion coefficient confirmed that MBILs could also promote the diffusion process of CO2 in ILs. That's to say, the MBILs can enhance the CO2 absorption capacity and the diffusive ability simultaneously. Based on the analysis of structural, energetic and dynamical properties, the CO2 absorption capacity of MBILs increases in the order Cl- -> [ZnCl4](2) -> [CuCl4](2-) -> [CrCl4](-) -> [FeCl4](-), revealing the fact that the short metal-Cl bond length and small anion volume could facilitate the performance of CO2 absorbing process. These findings show that the metal-Cl bond length and effective volume of the anion can be the effective factors to regulate the CO2 absorption process, which can also shed light on the rational molecular design of MBILs for CO2 capture and other key chemical engineering processes, such as IL-based gas sensors, nano-electrical devices and so on. (C) 2020, Institute of Process Engineering, Chinese Academy of Sciences. Publishing services by Elsevier B.V. on behalf of KeAi Communications Co., Ltd. |
| Keyword | Ionic liquids CO2 capture Molecular dynamics simulations First principle calculation |
| DOI | 10.1016/j.gee.2020.04.009 |
| Language | 英语 |
| WOS Keyword | METHYL P-HYDROXYCINNAMATE ; VIBRATIONAL FREQUENCIES ; CARBON-DIOXIDE ; SCALE FACTORS ; FORCE-FIELD ; CAPTURE ; SEPARATION ; HYDRATION ; SPECTRA ; LIGNIN |
| Funding Project | National Science Foundation of China[21808220] |
| WOS Research Area | Chemistry ; Science & Technology - Other Topics ; Energy & Fuels ; Engineering |
| WOS Subject | Chemistry, Physical ; Green & Sustainable Science & Technology ; Energy & Fuels ; Engineering, Chemical |
| Funding Organization | National Science Foundation of China |
| WOS ID | WOS:000659414300011 |
| Publisher | KEAI PUBLISHING LTD |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/49165 |
| Collection | 中国科学院过程工程研究所 |
| Corresponding Author | Wang, Yanlei |
| Affiliation | 1.Imperial Coll London, Dept Chem, London W12 0BZ, England 2.Chinese Acad Sci, Inst Proc Engn, Beijing Key Lab Ion Liquids Clean Proc, Beijing 100190, Peoples R China |
| First Author Affilication | Center of lonic Liquids and Green Engineering |
| Corresponding Author Affilication | Center of lonic Liquids and Green Engineering |
| Recommended Citation GB/T 7714 | Li, Biwen,Wang, Chenlu,Zhang, Yaqin,et al. High CO2 absorption capacity of metal-based ionic liquids: A molecular dynamics study[J]. GREEN ENERGY & ENVIRONMENT,2021,6(2):253-260. |
| APA | Li, Biwen,Wang, Chenlu,Zhang, Yaqin,&Wang, Yanlei.(2021).High CO2 absorption capacity of metal-based ionic liquids: A molecular dynamics study.GREEN ENERGY & ENVIRONMENT,6(2),253-260. |
| MLA | Li, Biwen,et al."High CO2 absorption capacity of metal-based ionic liquids: A molecular dynamics study".GREEN ENERGY & ENVIRONMENT 6.2(2021):253-260. |
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