Electrochemical oxidation of sulfamethazine on a glassy carbon electrode modified with graphene and gold nanoparticles
Autor(a) principal: | |
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Data de Publicação: | 2016 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1016/j.electacta.2016.01.178 http://hdl.handle.net/11449/172504 |
Resumo: | This work presents a comprehensive investigation of the oxidation mechanism of sulfamethazine (SMZ) combining electrochemical experiments and molecular modelling techniques. Cyclic voltammetry and differential pulse voltammetry experiments were performed in phosphate buffer solution (PBS) using a glassy carbon (GC) electrode modified with reduced graphene oxide and gold nanoparticles (rGO-AuNPs). Molecular modelling studies were performed via Density Functional Theory (DFT) employing Becke's LYP (B3LYP) exchange-correlation functional and the 6-31G(p,d) basis set. The evaluation of molecular reactivity was accomplished by Condensed-to-Atoms Fukui Indexes (CAFIs). In the theoretical studies, three species were analysed: natural SMZ (SMZ(0)) and its protolytic structures, SMZ(+H) and SMZ(-H). The CV results show a well-defined irreversible SMZ oxidation peak at +0.89 V. The molecular modelling studies indicate that SMZ(0) is the species that effectively participates in the oxidation process. Based on the reactivity indexes obtained, two distinct oxidation mechanisms associated with EC processes occurring in the systems were proposed. |
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Electrochemical oxidation of sulfamethazine on a glassy carbon electrode modified with graphene and gold nanoparticlesDensity Functional TheoryElectronic structure calculationsFukui indexesOxidation mechanismsSulfamethazineThis work presents a comprehensive investigation of the oxidation mechanism of sulfamethazine (SMZ) combining electrochemical experiments and molecular modelling techniques. Cyclic voltammetry and differential pulse voltammetry experiments were performed in phosphate buffer solution (PBS) using a glassy carbon (GC) electrode modified with reduced graphene oxide and gold nanoparticles (rGO-AuNPs). Molecular modelling studies were performed via Density Functional Theory (DFT) employing Becke's LYP (B3LYP) exchange-correlation functional and the 6-31G(p,d) basis set. The evaluation of molecular reactivity was accomplished by Condensed-to-Atoms Fukui Indexes (CAFIs). In the theoretical studies, three species were analysed: natural SMZ (SMZ(0)) and its protolytic structures, SMZ(+H) and SMZ(-H). The CV results show a well-defined irreversible SMZ oxidation peak at +0.89 V. The molecular modelling studies indicate that SMZ(0) is the species that effectively participates in the oxidation process. Based on the reactivity indexes obtained, two distinct oxidation mechanisms associated with EC processes occurring in the systems were proposed.Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)College of Agricultural Sciences UNESP - Univ Estadual Paulista Campus Botucatu Department of Bioprocess and BiotechnologyFaculty of Science UNESP - Univ Estadual Paulista Campus Bauru Department of PhysicsCampus Experimental de Itapeva UNESP - Univ Estadual PaulistaCollege of Agricultural Sciences UNESP - Univ Estadual Paulista Campus Botucatu Department of Bioprocess and BiotechnologyFaculty of Science UNESP - Univ Estadual Paulista Campus Bauru Department of PhysicsCampus Experimental de Itapeva UNESP - Univ Estadual PaulistaFAPESP: 2015/02136-2Universidade Estadual Paulista (Unesp)Cesarino, Ivana [UNESP]Simões, Rafael Plana [UNESP]Lavarda, Francisco Carlos [UNESP]Batagin-Neto, Augusto [UNESP]2018-12-11T17:00:41Z2018-12-11T17:00:41Z2016-02-20info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article8-14application/pdfhttp://dx.doi.org/10.1016/j.electacta.2016.01.178Electrochimica Acta, v. 192, p. 8-14.0013-4686http://hdl.handle.net/11449/17250410.1016/j.electacta.2016.01.1782-s2.0-849570765642-s2.0-84957076564.pdf18628148275906320000-0002-3433-8574Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengElectrochimica Acta1,439info:eu-repo/semantics/openAccess2024-04-25T17:40:20Zoai:repositorio.unesp.br:11449/172504Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T22:10:35.291573Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Electrochemical oxidation of sulfamethazine on a glassy carbon electrode modified with graphene and gold nanoparticles |
title |
Electrochemical oxidation of sulfamethazine on a glassy carbon electrode modified with graphene and gold nanoparticles |
spellingShingle |
Electrochemical oxidation of sulfamethazine on a glassy carbon electrode modified with graphene and gold nanoparticles Cesarino, Ivana [UNESP] Density Functional Theory Electronic structure calculations Fukui indexes Oxidation mechanisms Sulfamethazine |
title_short |
Electrochemical oxidation of sulfamethazine on a glassy carbon electrode modified with graphene and gold nanoparticles |
title_full |
Electrochemical oxidation of sulfamethazine on a glassy carbon electrode modified with graphene and gold nanoparticles |
title_fullStr |
Electrochemical oxidation of sulfamethazine on a glassy carbon electrode modified with graphene and gold nanoparticles |
title_full_unstemmed |
Electrochemical oxidation of sulfamethazine on a glassy carbon electrode modified with graphene and gold nanoparticles |
title_sort |
Electrochemical oxidation of sulfamethazine on a glassy carbon electrode modified with graphene and gold nanoparticles |
author |
Cesarino, Ivana [UNESP] |
author_facet |
Cesarino, Ivana [UNESP] Simões, Rafael Plana [UNESP] Lavarda, Francisco Carlos [UNESP] Batagin-Neto, Augusto [UNESP] |
author_role |
author |
author2 |
Simões, Rafael Plana [UNESP] Lavarda, Francisco Carlos [UNESP] Batagin-Neto, Augusto [UNESP] |
author2_role |
author author author |
dc.contributor.none.fl_str_mv |
Universidade Estadual Paulista (Unesp) |
dc.contributor.author.fl_str_mv |
Cesarino, Ivana [UNESP] Simões, Rafael Plana [UNESP] Lavarda, Francisco Carlos [UNESP] Batagin-Neto, Augusto [UNESP] |
dc.subject.por.fl_str_mv |
Density Functional Theory Electronic structure calculations Fukui indexes Oxidation mechanisms Sulfamethazine |
topic |
Density Functional Theory Electronic structure calculations Fukui indexes Oxidation mechanisms Sulfamethazine |
description |
This work presents a comprehensive investigation of the oxidation mechanism of sulfamethazine (SMZ) combining electrochemical experiments and molecular modelling techniques. Cyclic voltammetry and differential pulse voltammetry experiments were performed in phosphate buffer solution (PBS) using a glassy carbon (GC) electrode modified with reduced graphene oxide and gold nanoparticles (rGO-AuNPs). Molecular modelling studies were performed via Density Functional Theory (DFT) employing Becke's LYP (B3LYP) exchange-correlation functional and the 6-31G(p,d) basis set. The evaluation of molecular reactivity was accomplished by Condensed-to-Atoms Fukui Indexes (CAFIs). In the theoretical studies, three species were analysed: natural SMZ (SMZ(0)) and its protolytic structures, SMZ(+H) and SMZ(-H). The CV results show a well-defined irreversible SMZ oxidation peak at +0.89 V. The molecular modelling studies indicate that SMZ(0) is the species that effectively participates in the oxidation process. Based on the reactivity indexes obtained, two distinct oxidation mechanisms associated with EC processes occurring in the systems were proposed. |
publishDate |
2016 |
dc.date.none.fl_str_mv |
2016-02-20 2018-12-11T17:00:41Z 2018-12-11T17:00:41Z |
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.electacta.2016.01.178 Electrochimica Acta, v. 192, p. 8-14. 0013-4686 http://hdl.handle.net/11449/172504 10.1016/j.electacta.2016.01.178 2-s2.0-84957076564 2-s2.0-84957076564.pdf 1862814827590632 0000-0002-3433-8574 |
url |
http://dx.doi.org/10.1016/j.electacta.2016.01.178 http://hdl.handle.net/11449/172504 |
identifier_str_mv |
Electrochimica Acta, v. 192, p. 8-14. 0013-4686 10.1016/j.electacta.2016.01.178 2-s2.0-84957076564 2-s2.0-84957076564.pdf 1862814827590632 0000-0002-3433-8574 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Electrochimica Acta 1,439 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
8-14 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_ |
1808129400326062080 |