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The dynamic behavior and intrinsic mechanism of CO2 absorption by amino acid ionic liquids

文献类型：期刊论文

作者Tong, Jiahuan1,2; Zhao, Yuanyue2,3; Huo, Feng2; Guo, Yandong3; Liang, Xiaodong1; von Solms, Nicolas1; He, Hongyan2
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
出版日期2021-02-07
卷号23期号:5页码:11
ISSN号1463-9076
DOI10.1039/d0cp05735e
英文摘要Reducing carbon dioxide emissions is one of the possible solutions to prevent global climate change, which is urgently needed for the sustainable development of our society. In this work, easily available, biodegradable amino acid ionic liquids (AAILs) with great potential for CO2 absorption in the manned closed space such as spacecraft, submarines and other manned devices are used as the basic material. Molecular dynamics simulations and ab initio calculations were performed for 12 AAILs ([P4444][X] and [P66614][X], [X] = X = [GLy](-), [Im](-), [Pro](-), [Suc](-), [Lys](-), [Asp](2-)), and the dynamic characteristics and the internal mechanism of AAILs to improve CO2 absorption capacity were clarified. Based on structural analysis and the analysis of interaction energy including van der Waals and electrostatic interaction energy, it was revealed that the anion of ionic liquids dominates the interaction between CO2 and AAILs. At the same time, the CO2 absorption capacity of AAILs increases in the order [Asp](2-) < [Suc](-) < [Lys](-) < [Pro](-) < [Im](-) < [Gly](-). Meanwhile, the synergistic absorption of CO2 by multiple-sites of amino and carboxyl groups in the anion was proved by DFT calculations. These findings show that the anion of AAILs can be an effective factor to regulate the CO2 absorption process, which can also provide guidance for the rational and targeted molecular design of AAILs for CO2 capture, especially in the manned closed space.
资助项目National Key RD Program[2017YFB0603301] ; Beijing Natural Science Foundation[2192052] ; General Program of National Natural Science Foundation of China[21878295] ; General Program of National Natural Science Foundation of China[21978291] ; Educational Commission of Liaoning Province of China[LQ2020001] ; Department of Chemical & Biochemical Engineering, Technical University of Denmark
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000617431500006
出版者ROYAL SOC CHEMISTRY
资助机构National Key RD Program ; Beijing Natural Science Foundation ; General Program of National Natural Science Foundation of China ; Educational Commission of Liaoning Province of China ; Department of Chemical & Biochemical Engineering, Technical University of Denmark
源URL[http://ir.ipe.ac.cn/handle/122111/43462]  
专题中国科学院过程工程研究所
通讯作者Huo, Feng
作者单位1.Tech Univ Denmark, Dept Chem & Biochem Engn, DK-2800 Lyngby, Denmark
2.Chinese Acad Sci, Beijing Key Lab Ionic Liquids Clean Proc, Inst Proc Engn, Beijing 100190, Peoples R China
3.Bohai Univ, Coll Math Sci, Jinzhou 121013, Peoples R China
推荐引用方式
GB/T 7714		 Tong, Jiahuan,Zhao, Yuanyue,Huo, Feng,et al. The dynamic behavior and intrinsic mechanism of CO2 absorption by amino acid ionic liquids[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2021,23(5):11.
APA Tong, Jiahuan.,Zhao, Yuanyue.,Huo, Feng.,Guo, Yandong.,Liang, Xiaodong.,...&He, Hongyan.(2021).The dynamic behavior and intrinsic mechanism of CO2 absorption by amino acid ionic liquids.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,23(5),11.
MLA Tong, Jiahuan,et al."The dynamic behavior and intrinsic mechanism of CO2 absorption by amino acid ionic liquids".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 23.5(2021):11.

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来源：过程工程研究所

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