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Adsorption of triclosan on single wall carbon nanotubes: A first principle approach

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dc.contributor.authorCastro, S. M.
dc.contributor.authorAraújo, A. B.
dc.contributor.authorNogueira, R. F.P. [UNESP]
dc.contributor.authorGuerini, S.
dc.contributor.institutionUniversidade Federal do Maranhão
dc.contributor.institutionInstituto Federal do Maranhão
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2018-12-11T17:09:49Z
dc.date.available2018-12-11T17:09:49Z
dc.date.issued2017-05-01
dc.description.abstractThe interaction of triclosan on (8,0) and (5,5) single wall carbon nanotube (SWCNT) was investigated using density functional calculations. The results show that the adsorption of triclosan modifies the electronic properties of pristine (8,0) and (5,5) SWCNT and induced changes in the electronic properties are dependent on the triclosan adsorption site. It was observed through binding energy that triclosan molecule interacts mainly via chemical process in parallel configuration to (8,0) SWCNT, while interaction via physical process was observed with both (8,0) and (5,5) SWCNT. It is proposed that these SWCNTs are a potential filter device due to reasonable physical interaction with triclosan molecule. Furthermore, this type of filter could be reusable, therefore after the filtering, the SWCNTs could be separated from triclosan molecule.en
dc.description.affiliationDepartamento de Física Universidade Federal do Maranhão
dc.description.affiliationInstituto Federal do Maranhão Campus São Luis-Centro Histórico
dc.description.affiliationDepartamento de Química Analítica Instituto de Química de Araraquara UNESP e Univ Estadual Paulista
dc.description.affiliationUnespDepartamento de Química Analítica Instituto de Química de Araraquara UNESP e Univ Estadual Paulista
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorshipFundação de Amparo à Pesquisa e ao Desenvolvimento Científico e Tecnológico do Maranhão
dc.format.extent519-524
dc.identifierhttp://dx.doi.org/10.1016/j.apsusc.2017.01.215
dc.identifier.citationApplied Surface Science, v. 403, p. 519-524.
dc.identifier.doi10.1016/j.apsusc.2017.01.215
dc.identifier.file2-s2.0-85012261802.pdf
dc.identifier.file2-s2.0-85012261802.pdf
dc.identifier.issn0169-4332
dc.identifier.lattes6887310539435086
dc.identifier.orcid0000-0003-1237-4571
dc.identifier.scopus2-s2.0-85012261802
dc.identifier.urihttp://hdl.handle.net/11449/174203
dc.language.isoeng
dc.relation.ispartofApplied Surface Science
dc.relation.ispartofsjr1,093
dc.rights.accessRightsAcesso aberto
dc.sourceScopus
dc.subjectDFT
dc.subjectElectronic properties
dc.subjectNanotube
dc.subjectTriclosan
dc.titleAdsorption of triclosan on single wall carbon nanotubes: A first principle approachen
dc.typeArtigo
dspace.entity.typePublication
unesp.author.lattes6887310539435086[3]
unesp.author.orcid0000-0003-1237-4571[3]
unesp.campusUniversidade Estadual Paulista (UNESP), Instituto de Química, Araraquarapt
unesp.departmentQuímica Analítica - IQARpt

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