A New Synthesized Schiff Base as Corrosion Inhibitor for Mild Steel in a HCl Medium: Experimental, Density Functional Theory and Molecular Dynamics Simulation Studies

Detalhes bibliográficos
Autor(a) principal: Kaabi,Ilhem
Data de Publicação: 2021
Outros Autores: Douadi,Tahar, Daoud,Djamel, Amamra,Samra, Chafaa,Salah
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://scielo.pt/scielo.php?script=sci_arttext&pid=S0872-19042021000500349
Resumo: Abstract A new inhibitor Schiff base ether ligand, L1, di[(4-phenylamino)2,4-dihydroxy salicylaldehyde], was synthesized and characterized using mass spectra, elemental analysis, IR spectra, UV-Vis spectra, 1H NMR spectroscopy and thermal analysis. Electrochemical properties were investigated using cyclic Voltammetry (CV). The corrosion inhibition effect of the new prepared Schiff base was examined on mild steel (X48) in a 1 M HCl solution, by using gravimetric and electrochemical measurements. The potentiodynamic polarization results showed that the investigated Schiff base acted as a mixed kind inhibitor (cathodic/anodic), with some cathodic predominance. The adsorption procedure on X48 surface obeyed Langmuir isotherm. The associated adsorption activation factors and thermodynamic parameters were evaluated and interpreted. The inhibitor layer formed on the metal surface was characterized by AFM and SEM. The solid-state molecular geometry has been studied with the theoretical data obtained by density functional theory (DFT). Furthermore, the interaction between the inhibitor and Fe (1 1 0) surface was achieved by molecular dynamics simulations.
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spelling A New Synthesized Schiff Base as Corrosion Inhibitor for Mild Steel in a HCl Medium: Experimental, Density Functional Theory and Molecular Dynamics Simulation StudiesSchiff baseelectrochemistrycorrosion inhibitionAFMSEMAbstract A new inhibitor Schiff base ether ligand, L1, di[(4-phenylamino)2,4-dihydroxy salicylaldehyde], was synthesized and characterized using mass spectra, elemental analysis, IR spectra, UV-Vis spectra, 1H NMR spectroscopy and thermal analysis. Electrochemical properties were investigated using cyclic Voltammetry (CV). The corrosion inhibition effect of the new prepared Schiff base was examined on mild steel (X48) in a 1 M HCl solution, by using gravimetric and electrochemical measurements. The potentiodynamic polarization results showed that the investigated Schiff base acted as a mixed kind inhibitor (cathodic/anodic), with some cathodic predominance. The adsorption procedure on X48 surface obeyed Langmuir isotherm. The associated adsorption activation factors and thermodynamic parameters were evaluated and interpreted. The inhibitor layer formed on the metal surface was characterized by AFM and SEM. The solid-state molecular geometry has been studied with the theoretical data obtained by density functional theory (DFT). Furthermore, the interaction between the inhibitor and Fe (1 1 0) surface was achieved by molecular dynamics simulations.Sociedade Portuguesa de Electroquímica2021-10-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articletext/htmlhttp://scielo.pt/scielo.php?script=sci_arttext&pid=S0872-19042021000500349Portugaliae Electrochimica Acta v.39 n.5 2021reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAPenghttp://scielo.pt/scielo.php?script=sci_arttext&pid=S0872-19042021000500349Kaabi,IlhemDouadi,TaharDaoud,DjamelAmamra,SamraChafaa,Salahinfo:eu-repo/semantics/openAccess2024-02-06T17:07:36Zoai:scielo:S0872-19042021000500349Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T02:20:28.118193Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv A New Synthesized Schiff Base as Corrosion Inhibitor for Mild Steel in a HCl Medium: Experimental, Density Functional Theory and Molecular Dynamics Simulation Studies
title A New Synthesized Schiff Base as Corrosion Inhibitor for Mild Steel in a HCl Medium: Experimental, Density Functional Theory and Molecular Dynamics Simulation Studies
spellingShingle A New Synthesized Schiff Base as Corrosion Inhibitor for Mild Steel in a HCl Medium: Experimental, Density Functional Theory and Molecular Dynamics Simulation Studies
Kaabi,Ilhem
Schiff base
electrochemistry
corrosion inhibition
AFM
SEM
title_short A New Synthesized Schiff Base as Corrosion Inhibitor for Mild Steel in a HCl Medium: Experimental, Density Functional Theory and Molecular Dynamics Simulation Studies
title_full A New Synthesized Schiff Base as Corrosion Inhibitor for Mild Steel in a HCl Medium: Experimental, Density Functional Theory and Molecular Dynamics Simulation Studies
title_fullStr A New Synthesized Schiff Base as Corrosion Inhibitor for Mild Steel in a HCl Medium: Experimental, Density Functional Theory and Molecular Dynamics Simulation Studies
title_full_unstemmed A New Synthesized Schiff Base as Corrosion Inhibitor for Mild Steel in a HCl Medium: Experimental, Density Functional Theory and Molecular Dynamics Simulation Studies
title_sort A New Synthesized Schiff Base as Corrosion Inhibitor for Mild Steel in a HCl Medium: Experimental, Density Functional Theory and Molecular Dynamics Simulation Studies
author Kaabi,Ilhem
author_facet Kaabi,Ilhem
Douadi,Tahar
Daoud,Djamel
Amamra,Samra
Chafaa,Salah
author_role author
author2 Douadi,Tahar
Daoud,Djamel
Amamra,Samra
Chafaa,Salah
author2_role author
author
author
author
dc.contributor.author.fl_str_mv Kaabi,Ilhem
Douadi,Tahar
Daoud,Djamel
Amamra,Samra
Chafaa,Salah
dc.subject.por.fl_str_mv Schiff base
electrochemistry
corrosion inhibition
AFM
SEM
topic Schiff base
electrochemistry
corrosion inhibition
AFM
SEM
description Abstract A new inhibitor Schiff base ether ligand, L1, di[(4-phenylamino)2,4-dihydroxy salicylaldehyde], was synthesized and characterized using mass spectra, elemental analysis, IR spectra, UV-Vis spectra, 1H NMR spectroscopy and thermal analysis. Electrochemical properties were investigated using cyclic Voltammetry (CV). The corrosion inhibition effect of the new prepared Schiff base was examined on mild steel (X48) in a 1 M HCl solution, by using gravimetric and electrochemical measurements. The potentiodynamic polarization results showed that the investigated Schiff base acted as a mixed kind inhibitor (cathodic/anodic), with some cathodic predominance. The adsorption procedure on X48 surface obeyed Langmuir isotherm. The associated adsorption activation factors and thermodynamic parameters were evaluated and interpreted. The inhibitor layer formed on the metal surface was characterized by AFM and SEM. The solid-state molecular geometry has been studied with the theoretical data obtained by density functional theory (DFT). Furthermore, the interaction between the inhibitor and Fe (1 1 0) surface was achieved by molecular dynamics simulations.
publishDate 2021
dc.date.none.fl_str_mv 2021-10-01
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://scielo.pt/scielo.php?script=sci_arttext&pid=S0872-19042021000500349
url http://scielo.pt/scielo.php?script=sci_arttext&pid=S0872-19042021000500349
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv http://scielo.pt/scielo.php?script=sci_arttext&pid=S0872-19042021000500349
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Sociedade Portuguesa de Electroquímica
publisher.none.fl_str_mv Sociedade Portuguesa de Electroquímica
dc.source.none.fl_str_mv Portugaliae Electrochimica Acta v.39 n.5 2021
reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
institution RCAAP
reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
repository.mail.fl_str_mv
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