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dc.contributor.authorBol Arreba, Alfredo 
dc.contributor.authorGómez Ayala, Mª Isabel 
dc.contributor.authorCordero Tejedor, Nicolás A. 
dc.date.accessioned2023-03-14T13:30:02Z
dc.date.available2023-03-14T13:30:02Z
dc.date.issued2023-01
dc.identifier.urihttp://hdl.handle.net/10259/7543
dc.description.abstractUsing exfoliating agents is one of the most promising ways for large-scale production of liquid dispersed graphenic materials from graphite. Therefore, it is crucial to know the reason why some molecules have a larger exfoliating power than others. The highest reported experimental yield for the liquid phase single-surfactant spontaneous exfoliation of graphite, i.e., without sonication, has been obtained using chlorosulfonic acid. The ability of this acid to disperse graphite is studied within the framework of Density Functional Theory (DFT). Equilibrium configurations, electron transfers, binding energies, and densities of states are presented for two acid concentrations and for two situations: adsorption (on monolayer and bilayer graphene) and intercalation (in between simple hexagonal and Bernal-stacked bilayer graphene). Experimental exfoliation power and dispersion stability are explained in terms of charge transfer—the largest found among several studied exfoliating and surfactant agents—facilitated by the good geometrical matching of chlorosulfonic acid molecules to constituent carbon rings of graphene. This matching is in the origin of the tendency toward adsorption of chlorosulfonic acid molecules on graphene monolayers when they separate, originating the charging of the monolayers that precludes their reaggregation.en
dc.description.sponsorshipThis work was supported by the Spanish MICINN and the European Regional Development Fund (grant MAT2014-54378-R) as well as Junta de Castilla y León (grant VA050U14).en
dc.format.mimetypeapplication/pdf
dc.language.isoenges
dc.publisherMDPIen
dc.relation.ispartofMicro. 2023, V. 3, n. 1, p. 143-155en
dc.rightsAtribución 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.subjectGrapheneen
dc.subjectExfoliationen
dc.subjectChlorosulfonic aciden
dc.subjectDFTen
dc.subject.otherFísicaes
dc.subject.otherPhysicsen
dc.titleGraphene Formation through Spontaneous Exfoliation of Graphite by Chlorosulfonic Acid: A DFT Studyen
dc.typeinfo:eu-repo/semantics/articlees
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.relation.publisherversionhttps://doi.org/10.3390/micro3010011es
dc.identifier.doi10.3390/micro3010011
dc.relation.projectIDinfo:eu-repo/grantAgreement/MINECO//MAT2014-54378-R/ES/SINERGIAS ENTRE CARBONES POROSOS Y NANOPARTICULAS: APLICACIONES AL ALMACENAMIENTO Y USO DE HIDROGENO COMO COMBUSTIBLE Y A CATALISIS/es
dc.relation.projectIDinfo:eu-repo/grantAgreement/Junta de Castilla y León//VA050U14/es
dc.identifier.essn2673-8023
dc.journal.titleMicroen
dc.volume.number3es
dc.issue.number1es
dc.page.initial143es
dc.page.final155es
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersiones


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