Polyaniline-based gas sensors: DFT study on the effect of side groups

Detalhes bibliográficos
Autor(a) principal: Oliveira, Gabriel P. [UNESP]
Data de Publicação: 2022
Outros Autores: Barboza, Bruno H. [UNESP], Batagin-Neto, Augusto [UNESP]
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UNESP
Texto Completo: http://dx.doi.org/10.1016/j.comptc.2021.113526
http://hdl.handle.net/11449/229984
Resumo: Polyaniline (PANI) derivatives are promising compounds for chemical sensor applications due to their low relative cost and high versatility of synthesis. However, at the same time that the great chemical versatility of these compounds allows the design of a number of derivatives, it is difficult to identify optimized materials only via trial and error. Here we present a theoretical study on the opto-electronic responses of PANI derivatives in relation to a series of gaseous compounds. Distinct branched PANI-based compounds were designed considering specific side groups, rationalized by Hammett indexes, and investigated via density functional theory (DFT). The results indicate that the presence of side groups can modulate the local reactivity and electronic properties of the compounds, tuning their capability to detect chemical species. In particular, higher reactivity on accessible side groups are obtained for the derivatives PANI-CCH, PANI-CN and PANI-NO2, facilitating their interaction with analytes.
id UNSP_6fc67b694484e44f5f844ab45acbedd2
oai_identifier_str oai:repositorio.unesp.br:11449/229984
network_acronym_str UNSP
network_name_str Repositório Institucional da UNESP
repository_id_str 2946
spelling Polyaniline-based gas sensors: DFT study on the effect of side groupsElectronic structure calculationsGas sensorsPolyaniline derivativesPolyaniline (PANI) derivatives are promising compounds for chemical sensor applications due to their low relative cost and high versatility of synthesis. However, at the same time that the great chemical versatility of these compounds allows the design of a number of derivatives, it is difficult to identify optimized materials only via trial and error. Here we present a theoretical study on the opto-electronic responses of PANI derivatives in relation to a series of gaseous compounds. Distinct branched PANI-based compounds were designed considering specific side groups, rationalized by Hammett indexes, and investigated via density functional theory (DFT). The results indicate that the presence of side groups can modulate the local reactivity and electronic properties of the compounds, tuning their capability to detect chemical species. In particular, higher reactivity on accessible side groups are obtained for the derivatives PANI-CCH, PANI-CN and PANI-NO2, facilitating their interaction with analytes.Universidade Estadual PaulistaConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)São Paulo State University (UNESP) Campus of ItapevaSão Paulo State University (UNESP) School of Sciences POSMATSão Paulo State University (UNESP) Campus of ItapevaSão Paulo State University (UNESP) School of Sciences POSMATCNPq: 420449/2018-3Universidade Estadual Paulista (UNESP)Oliveira, Gabriel P. [UNESP]Barboza, Bruno H. [UNESP]Batagin-Neto, Augusto [UNESP]2022-04-29T08:36:54Z2022-04-29T08:36:54Z2022-01-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://dx.doi.org/10.1016/j.comptc.2021.113526Computational and Theoretical Chemistry, v. 1207.2210-271Xhttp://hdl.handle.net/11449/22998410.1016/j.comptc.2021.1135262-s2.0-85120346344Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengComputational and Theoretical Chemistryinfo:eu-repo/semantics/openAccess2022-04-29T08:36:54Zoai:repositorio.unesp.br:11449/229984Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T23:01:28.078666Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false
dc.title.none.fl_str_mv Polyaniline-based gas sensors: DFT study on the effect of side groups
title Polyaniline-based gas sensors: DFT study on the effect of side groups
spellingShingle Polyaniline-based gas sensors: DFT study on the effect of side groups
Oliveira, Gabriel P. [UNESP]
Electronic structure calculations
Gas sensors
Polyaniline derivatives
title_short Polyaniline-based gas sensors: DFT study on the effect of side groups
title_full Polyaniline-based gas sensors: DFT study on the effect of side groups
title_fullStr Polyaniline-based gas sensors: DFT study on the effect of side groups
title_full_unstemmed Polyaniline-based gas sensors: DFT study on the effect of side groups
title_sort Polyaniline-based gas sensors: DFT study on the effect of side groups
author Oliveira, Gabriel P. [UNESP]
author_facet Oliveira, Gabriel P. [UNESP]
Barboza, Bruno H. [UNESP]
Batagin-Neto, Augusto [UNESP]
author_role author
author2 Barboza, Bruno H. [UNESP]
Batagin-Neto, Augusto [UNESP]
author2_role author
author
dc.contributor.none.fl_str_mv Universidade Estadual Paulista (UNESP)
dc.contributor.author.fl_str_mv Oliveira, Gabriel P. [UNESP]
Barboza, Bruno H. [UNESP]
Batagin-Neto, Augusto [UNESP]
dc.subject.por.fl_str_mv Electronic structure calculations
Gas sensors
Polyaniline derivatives
topic Electronic structure calculations
Gas sensors
Polyaniline derivatives
description Polyaniline (PANI) derivatives are promising compounds for chemical sensor applications due to their low relative cost and high versatility of synthesis. However, at the same time that the great chemical versatility of these compounds allows the design of a number of derivatives, it is difficult to identify optimized materials only via trial and error. Here we present a theoretical study on the opto-electronic responses of PANI derivatives in relation to a series of gaseous compounds. Distinct branched PANI-based compounds were designed considering specific side groups, rationalized by Hammett indexes, and investigated via density functional theory (DFT). The results indicate that the presence of side groups can modulate the local reactivity and electronic properties of the compounds, tuning their capability to detect chemical species. In particular, higher reactivity on accessible side groups are obtained for the derivatives PANI-CCH, PANI-CN and PANI-NO2, facilitating their interaction with analytes.
publishDate 2022
dc.date.none.fl_str_mv 2022-04-29T08:36:54Z
2022-04-29T08:36:54Z
2022-01-01
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.comptc.2021.113526
Computational and Theoretical Chemistry, v. 1207.
2210-271X
http://hdl.handle.net/11449/229984
10.1016/j.comptc.2021.113526
2-s2.0-85120346344
url http://dx.doi.org/10.1016/j.comptc.2021.113526
http://hdl.handle.net/11449/229984
identifier_str_mv Computational and Theoretical Chemistry, v. 1207.
2210-271X
10.1016/j.comptc.2021.113526
2-s2.0-85120346344
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Computational and Theoretical Chemistry
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
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_ 1808129483080728576