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Topological engineering of two-dimensional ionic liquid islands for high structural stability and CO2 adsorption selectivity
Wang, Chenlu1,2; Wang, Yanlei1,2; Gan, Zhongdong1; Lu, Yumiao1; Qian, Cheng4; Huo, Feng1; He, Hongyan1,2,3,5; Zhang, Suojiang1,2
2021-11-04
Source PublicationCHEMICAL SCIENCE
ISSN2041-6520
Pages8
AbstractIonic 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.
DOI10.1039/d1sc05431g
Language英语
WOS KeywordMOLECULAR-DYNAMICS ; PERFORMANCE ; SIMULATION ; PSEUDOPOTENTIALS ; TRANSITION ; SEPARATION ; REDUCTION ; AU(111) ; SURFACE
Funding ProjectNational 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 Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
Funding OrganizationNational 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
WOS IDWOS:000715899700001
PublisherROYAL SOC CHEMISTRY
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/50828
Collection中国科学院过程工程研究所
Corresponding AuthorWang, Yanlei; He, Hongyan; Zhang, Suojiang
Affiliation1.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
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Chinese Acad Sci, Innovat Acad Green Manufacture, Beijing 100190, Peoples R China
4.Ulsan Natl Inst Sci & Technol, Sch Mat Sci & Engn, Ulsan 44919, South Korea
5.Dalian Natl Lab Clean Energy, Dalian 116023, Liaoning, Peoples R China
Recommended Citation
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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