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High CO2 absorption capacity of metal-based ionic liquids: A molecular dynamics study

文献类型：期刊论文

作者Li, Biwen1,2; Wang, Chenlu1; Zhang, Yaqin1; Wang, Yanlei1
刊名GREEN ENERGY & ENVIRONMENT
出版日期2021-04-01
卷号6期号:2页码:253-260
关键词Ionic liquids CO2 capture Molecular dynamics simulations First principle calculation
ISSN号2096-2797
DOI10.1016/j.gee.2020.04.009
英文摘要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.
WOS关键词METHYL P-HYDROXYCINNAMATE ; VIBRATIONAL FREQUENCIES ; CARBON-DIOXIDE ; SCALE FACTORS ; FORCE-FIELD ; CAPTURE ; SEPARATION ; HYDRATION ; SPECTRA ; LIGNIN
资助项目National Science Foundation of China[21808220]
WOS研究方向Chemistry ; Science & Technology - Other Topics ; Energy & Fuels ; Engineering
语种英语
WOS记录号WOS:000659414300011
出版者KEAI PUBLISHING LTD
资助机构National Science Foundation of China
源URL[http://ir.ipe.ac.cn/handle/122111/49164]  
专题中国科学院过程工程研究所
通讯作者Wang, Yanlei
作者单位1.Chinese Acad Sci, Inst Proc Engn, Beijing Key Lab Ion Liquids Clean Proc, Beijing 100190, Peoples R China
2.Imperial Coll London, Dept Chem, London W12 0BZ, England
推荐引用方式
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.

入库方式： OAI收割

来源：过程工程研究所

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