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

Detalhes bibliográficos
Autor(a) principal: Castro, S. M.
Data de Publicação: 2017
Outros Autores: Araújo, A. B., Nogueira, R. F.P. [UNESP], Guerini, S.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UNESP
Texto Completo: http://dx.doi.org/10.1016/j.apsusc.2017.01.215
http://hdl.handle.net/11449/174203
Resumo: The 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.
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spelling Adsorption of triclosan on single wall carbon nanotubes: A first principle approachDFTElectronic propertiesNanotubeTriclosanThe 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.Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Fundação de Amparo à Pesquisa e ao Desenvolvimento Científico e Tecnológico do MaranhãoDepartamento de Física Universidade Federal do MaranhãoInstituto Federal do Maranhão Campus São Luis-Centro HistóricoDepartamento de Química Analítica Instituto de Química de Araraquara UNESP e Univ Estadual PaulistaDepartamento de Química Analítica Instituto de Química de Araraquara UNESP e Univ Estadual PaulistaUniversidade Federal do MaranhãoInstituto Federal do MaranhãoUniversidade Estadual Paulista (Unesp)Castro, S. M.Araújo, A. B.Nogueira, R. F.P. [UNESP]Guerini, S.2018-12-11T17:09:49Z2018-12-11T17:09:49Z2017-05-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article519-524application/pdfhttp://dx.doi.org/10.1016/j.apsusc.2017.01.215Applied Surface Science, v. 403, p. 519-524.0169-4332http://hdl.handle.net/11449/17420310.1016/j.apsusc.2017.01.2152-s2.0-850122618022-s2.0-85012261802.pdf2-s2.0-85012261802.pdf68873105394350860000-0003-1237-4571Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengApplied Surface Science1,093info:eu-repo/semantics/openAccess2023-12-19T06:23:50Zoai:repositorio.unesp.br:11449/174203Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T20:45:53.793945Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false
dc.title.none.fl_str_mv Adsorption of triclosan on single wall carbon nanotubes: A first principle approach
title Adsorption of triclosan on single wall carbon nanotubes: A first principle approach
spellingShingle Adsorption of triclosan on single wall carbon nanotubes: A first principle approach
Castro, S. M.
DFT
Electronic properties
Nanotube
Triclosan
title_short Adsorption of triclosan on single wall carbon nanotubes: A first principle approach
title_full Adsorption of triclosan on single wall carbon nanotubes: A first principle approach
title_fullStr Adsorption of triclosan on single wall carbon nanotubes: A first principle approach
title_full_unstemmed Adsorption of triclosan on single wall carbon nanotubes: A first principle approach
title_sort Adsorption of triclosan on single wall carbon nanotubes: A first principle approach
author Castro, S. M.
author_facet Castro, S. M.
Araújo, A. B.
Nogueira, R. F.P. [UNESP]
Guerini, S.
author_role author
author2 Araújo, A. B.
Nogueira, R. F.P. [UNESP]
Guerini, S.
author2_role author
author
author
dc.contributor.none.fl_str_mv Universidade Federal do Maranhão
Instituto Federal do Maranhão
Universidade Estadual Paulista (Unesp)
dc.contributor.author.fl_str_mv Castro, S. M.
Araújo, A. B.
Nogueira, R. F.P. [UNESP]
Guerini, S.
dc.subject.por.fl_str_mv DFT
Electronic properties
Nanotube
Triclosan
topic DFT
Electronic properties
Nanotube
Triclosan
description The 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.
publishDate 2017
dc.date.none.fl_str_mv 2017-05-01
2018-12-11T17:09:49Z
2018-12-11T17:09:49Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://dx.doi.org/10.1016/j.apsusc.2017.01.215
Applied Surface Science, v. 403, p. 519-524.
0169-4332
http://hdl.handle.net/11449/174203
10.1016/j.apsusc.2017.01.215
2-s2.0-85012261802
2-s2.0-85012261802.pdf
2-s2.0-85012261802.pdf
6887310539435086
0000-0003-1237-4571
url http://dx.doi.org/10.1016/j.apsusc.2017.01.215
http://hdl.handle.net/11449/174203
identifier_str_mv Applied Surface Science, v. 403, p. 519-524.
0169-4332
10.1016/j.apsusc.2017.01.215
2-s2.0-85012261802
2-s2.0-85012261802.pdf
6887310539435086
0000-0003-1237-4571
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Applied Surface Science
1,093
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 519-524
application/pdf
dc.source.none.fl_str_mv Scopus
reponame:Repositório Institucional da UNESP
instname:Universidade Estadual Paulista (UNESP)
instacron:UNESP
instname_str Universidade Estadual Paulista (UNESP)
instacron_str UNESP
institution UNESP
reponame_str Repositório Institucional da UNESP
collection Repositório Institucional da UNESP
repository.name.fl_str_mv Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)
repository.mail.fl_str_mv
_version_ 1808129244402810880

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