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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 PublicationGREEN ENERGY & ENVIRONMENT
ISSN2096-2797
Volume6Issue:2Pages:253-260
AbstractThe 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.
KeywordIonic liquids CO2 capture Molecular dynamics simulations First principle calculation
DOI10.1016/j.gee.2020.04.009
Language英语
WOS KeywordMETHYL P-HYDROXYCINNAMATE ; VIBRATIONAL FREQUENCIES ; CARBON-DIOXIDE ; SCALE FACTORS ; FORCE-FIELD ; CAPTURE ; SEPARATION ; HYDRATION ; SPECTRA ; LIGNIN
Funding ProjectNational Science Foundation of China[21808220]
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Energy & Fuels ; Engineering
WOS SubjectChemistry, Physical ; Green & Sustainable Science & Technology ; Energy & Fuels ; Engineering, Chemical
Funding OrganizationNational Science Foundation of China
WOS IDWOS:000659414300011
PublisherKEAI PUBLISHING LTD
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/49165
Collection中国科学院过程工程研究所
Corresponding AuthorWang, Yanlei
Affiliation1.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
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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