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Topological engineering of two-dimensional ionic liquid islands for high structural stability and CO2 adsorption selectivity

文献类型：期刊论文

作者Wang, Chenlu2,3; Wang, Yanlei2,3; Gan, Zhongdong2; Lu, Yumiao2; Qian, Cheng5; Huo, Feng2; He, Hongyan1,2,3,4; Zhang, Suojiang2,3
刊名CHEMICAL SCIENCE
出版日期2021-11-04
页码8
ISSN号2041-6520
DOI10.1039/d1sc05431g
英文摘要Ionic liquids (ILs) as green solvents and catalysts are highly attractive in the field of chemistry and chemical engineering. Their interfacial assembly structure and function are still far less well understood. Herein, we use coupling first-principles and molecular dynamics simulations to resolve the structure, properties, and function of ILs deposited on the graphite surface. Four different subunits driven by hydrogen bonds are identified first, and can assemble into close-packed and sparsely arranged annular 2D IL islands (2DIIs). Meanwhile, we found that the formation energy and HOMO-LUMO gap decrease exponentially as the island size increases via simulating a series of 2DIIs with different topological features. However, once the size is beyond the critical value, both the structural stability and electrical structure converge. Furthermore, the island edges are found to be dominant adsorption sites for CO2 and better than other pure metal surfaces, showing an ultrahigh adsorption selectivity (up to 99.7%) for CO2 compared with CH4, CO, or N-2. Such quantitative structure-function relations of 2DIIs are meaningful for engineering ILs to efficiently promote their applications, such as the capture and conversion of CO2.
WOS关键词MOLECULAR-DYNAMICS ; PERFORMANCE ; SIMULATION ; PSEUDOPOTENTIALS ; TRANSITION ; SEPARATION ; REDUCTION ; AU(111) ; SURFACE
资助项目National Natural Science Foundation of China[21922813] ; National Natural Science Foundation of China[22078322] ; National Natural Science Foundation of China[22178344] ; National Natural Science Foundation of China[21890762] ; Youth Innovation Promotion Association of CAS[2021046] ; Fund of State Key Laboratory of Multiphase Complex Systems[MPCS-2021-A-10] ; DNL Cooperation Fund, CAS[DNL180202] ; Innovation Academy for Green Manufacture, Chinese Academy of Sciences[IAGM2020C16]
WOS研究方向Chemistry
语种英语
WOS记录号WOS:000715899700001
出版者ROYAL SOC CHEMISTRY
资助机构National Natural Science Foundation of China ; Youth Innovation Promotion Association of CAS ; Fund of State Key Laboratory of Multiphase Complex Systems ; DNL Cooperation Fund, CAS ; Innovation Academy for Green Manufacture, Chinese Academy of Sciences
源URL[http://ir.ipe.ac.cn/handle/122111/50827]  
专题中国科学院过程工程研究所
通讯作者Wang, Yanlei; He, Hongyan; Zhang, Suojiang
作者单位1.Dalian Natl Lab Clean Energy, Dalian 116023, Liaoning, Peoples R China
2.Chinese Acad Sci, State Key Lab Multiphase Complex Syst, Beijing Key Lab Ion Liquids Clean Proc, Inst Proc Engn,CAS Key Lab Green Proc & Engn, Beijing 100190, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
4.Chinese Acad Sci, Innovat Acad Green Manufacture, Beijing 100190, Peoples R China
5.Ulsan Natl Inst Sci & Technol, Sch Mat Sci & Engn, Ulsan 44919, South Korea
推荐引用方式
GB/T 7714		 Wang, Chenlu,Wang, Yanlei,Gan, Zhongdong,et al. Topological engineering of two-dimensional ionic liquid islands for high structural stability and CO2 adsorption selectivity[J]. CHEMICAL SCIENCE,2021:8.
APA Wang, Chenlu.,Wang, Yanlei.,Gan, Zhongdong.,Lu, Yumiao.,Qian, Cheng.,...&Zhang, Suojiang.(2021).Topological engineering of two-dimensional ionic liquid islands for high structural stability and CO2 adsorption selectivity.CHEMICAL SCIENCE,8.
MLA Wang, Chenlu,et al."Topological engineering of two-dimensional ionic liquid islands for high structural stability and CO2 adsorption selectivity".CHEMICAL SCIENCE (2021):8.

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来源：过程工程研究所

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