Electrochemical oxidation of sulfamethazine on a glassy carbon electrode modified with graphene and gold nanoparticles

Detalhes bibliográficos
Autor(a) principal: Cesarino, Ivana [UNESP]
Data de Publicação: 2016
Outros Autores: Simões, Rafael Plana [UNESP], Lavarda, Francisco Carlos [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.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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spelling 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