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dc.citation.endPage 15510 -
dc.citation.number 47 -
dc.citation.startPage 15503 -
dc.citation.title CHEMICAL SCIENCE -
dc.citation.volume 12 -
dc.contributor.author Wang, Chenlu -
dc.contributor.author Wang, Yanlei -
dc.contributor.author Gan, Zhongdong -
dc.contributor.author Lu, Yumiao -
dc.contributor.author Qian, Cheng -
dc.contributor.author Huo, Feng -
dc.contributor.author He, Hongyan -
dc.contributor.author Zhang, Suojiang -
dc.date.accessioned 2023-12-21T14:51:14Z -
dc.date.available 2023-12-21T14:51:14Z -
dc.date.created 2021-12-09 -
dc.date.issued 2021-12 -
dc.description.abstract 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. -
dc.identifier.bibliographicCitation CHEMICAL SCIENCE, v.12, no.47, pp.15503 - 15510 -
dc.identifier.doi 10.1039/d1sc05431g -
dc.identifier.issn 2041-6520 -
dc.identifier.uri https://scholarworks.unist.ac.kr/handle/201301/55156 -
dc.identifier.url https://pubs.rsc.org/en/content/articlelanding/2021/SC/D1SC05431G -
dc.identifier.wosid 000715899700001 -
dc.language 영어 -
dc.publisher ROYAL SOC CHEMISTRY -
dc.title Topological engineering of two-dimensional ionic liquid islands for high structural stability and CO2 adsorption selectivity -
dc.type Article -
dc.description.isOpenAccess TRUE -
dc.relation.journalWebOfScienceCategory Chemistry, Multidisciplinary -
dc.relation.journalResearchArea Chemistry -
dc.type.docType Article; Early Access -
dc.description.journalRegisteredClass scie -
dc.description.journalRegisteredClass scopus -
dc.subject.keywordPlus MOLECULAR-DYNAMICS -
dc.subject.keywordPlus PERFORMANCE -
dc.subject.keywordPlus SIMULATION -
dc.subject.keywordPlus PSEUDOPOTENTIALS -
dc.subject.keywordPlus TRANSITION -
dc.subject.keywordPlus SEPARATION -
dc.subject.keywordPlus REDUCTION -
dc.subject.keywordPlus AU(111) -
dc.subject.keywordPlus SURFACE -

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