Electrochemical, Quantum Calculations and Monte Carlo Simulation Studies of N1,N2-Bis(1-Phenylethylidene) Ethane-1,2-Diamine as a Corrosion Inhibitor for Carbon Steel in a 1.0 M Hydrochloric Acid Solution

Detalhes bibliográficos
Autor(a) principal: Hajjajia,Fadoua El
Data de Publicação: 2019
Outros Autores: Belghiti,Mohammed E., Drissi,Meriem, Fahim,Mohammed, Salim,Rajae, Hammouti,Belkheir, Taleb,Mustapha, Nahle,Ayβar
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=S0872-19042019000100002
Resumo: N1,N2-Bis(1-Phenylethylidene)ethane-1,2-diamine (PEED) was tested as a corrosion inhibitor for C-steel in a 1.0 M HCl solution, by using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) techniques. The results showed that PEED is a very good inhibitor, as its inhibition efficiency reached 93.8 %, with a concentration of 1.0x10 -3 M, at 298 K. Tafel polarization study revealed that PEED acted as a mixed type inhibitor that obeyed Langmuir adsorption isotherm. The thermodynamic activation parameters for the corrosion reaction were calculated and discussed. Quantum chemical parameters and Fukui function were obtained by DMol-3/GGA/PW91/DNP+ level of theory, which was performed using Materials Studiov 8.0 software from Biovia-Accelrys. Monte Carlo simulation was implemented to search for the equilibrium configurations of the PEED/Fe(111) adsorption system, in a 1.0 M hydrochloric acid solution.
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spelling Electrochemical, Quantum Calculations and Monte Carlo Simulation Studies of N1,N2-Bis(1-Phenylethylidene) Ethane-1,2-Diamine as a Corrosion Inhibitor for Carbon Steel in a 1.0 M Hydrochloric Acid Solutioncorrosion, inhibitorN1,N2-Bis(1-Phenylethylidene)ethane-1,2-diamineLangmuir adsorption isothermquantum chemical parametersMonte CarloN1,N2-Bis(1-Phenylethylidene)ethane-1,2-diamine (PEED) was tested as a corrosion inhibitor for C-steel in a 1.0 M HCl solution, by using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) techniques. The results showed that PEED is a very good inhibitor, as its inhibition efficiency reached 93.8 %, with a concentration of 1.0x10 -3 M, at 298 K. Tafel polarization study revealed that PEED acted as a mixed type inhibitor that obeyed Langmuir adsorption isotherm. The thermodynamic activation parameters for the corrosion reaction were calculated and discussed. Quantum chemical parameters and Fukui function were obtained by DMol-3/GGA/PW91/DNP+ level of theory, which was performed using Materials Studiov 8.0 software from Biovia-Accelrys. Monte Carlo simulation was implemented to search for the equilibrium configurations of the PEED/Fe(111) adsorption system, in a 1.0 M hydrochloric acid solution.Sociedade Portuguesa de Electroquímica2019-01-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articletext/htmlhttp://scielo.pt/scielo.php?script=sci_arttext&pid=S0872-19042019000100002Portugaliae Electrochimica Acta v.37 n.1 2019reponame: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=S0872-19042019000100002Hajjajia,Fadoua ElBelghiti,Mohammed E.Drissi,MeriemFahim,MohammedSalim,RajaeHammouti,BelkheirTaleb,MustaphaNahle,Ayβarinfo:eu-repo/semantics/openAccess2024-02-06T17:07:28Zoai:scielo:S0872-19042019000100002Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T02:20:23.990579Repositório 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 Electrochemical, Quantum Calculations and Monte Carlo Simulation Studies of N1,N2-Bis(1-Phenylethylidene) Ethane-1,2-Diamine as a Corrosion Inhibitor for Carbon Steel in a 1.0 M Hydrochloric Acid Solution
title Electrochemical, Quantum Calculations and Monte Carlo Simulation Studies of N1,N2-Bis(1-Phenylethylidene) Ethane-1,2-Diamine as a Corrosion Inhibitor for Carbon Steel in a 1.0 M Hydrochloric Acid Solution
spellingShingle Electrochemical, Quantum Calculations and Monte Carlo Simulation Studies of N1,N2-Bis(1-Phenylethylidene) Ethane-1,2-Diamine as a Corrosion Inhibitor for Carbon Steel in a 1.0 M Hydrochloric Acid Solution
Hajjajia,Fadoua El
corrosion, inhibitor
N1,N2-Bis(1-Phenylethylidene)ethane-1,2-diamine
Langmuir adsorption isotherm
quantum chemical parameters
Monte Carlo
title_short Electrochemical, Quantum Calculations and Monte Carlo Simulation Studies of N1,N2-Bis(1-Phenylethylidene) Ethane-1,2-Diamine as a Corrosion Inhibitor for Carbon Steel in a 1.0 M Hydrochloric Acid Solution
title_full Electrochemical, Quantum Calculations and Monte Carlo Simulation Studies of N1,N2-Bis(1-Phenylethylidene) Ethane-1,2-Diamine as a Corrosion Inhibitor for Carbon Steel in a 1.0 M Hydrochloric Acid Solution
title_fullStr Electrochemical, Quantum Calculations and Monte Carlo Simulation Studies of N1,N2-Bis(1-Phenylethylidene) Ethane-1,2-Diamine as a Corrosion Inhibitor for Carbon Steel in a 1.0 M Hydrochloric Acid Solution
title_full_unstemmed Electrochemical, Quantum Calculations and Monte Carlo Simulation Studies of N1,N2-Bis(1-Phenylethylidene) Ethane-1,2-Diamine as a Corrosion Inhibitor for Carbon Steel in a 1.0 M Hydrochloric Acid Solution
title_sort Electrochemical, Quantum Calculations and Monte Carlo Simulation Studies of N1,N2-Bis(1-Phenylethylidene) Ethane-1,2-Diamine as a Corrosion Inhibitor for Carbon Steel in a 1.0 M Hydrochloric Acid Solution
author Hajjajia,Fadoua El
author_facet Hajjajia,Fadoua El
Belghiti,Mohammed E.
Drissi,Meriem
Fahim,Mohammed
Salim,Rajae
Hammouti,Belkheir
Taleb,Mustapha
Nahle,Ayβar
author_role author
author2 Belghiti,Mohammed E.
Drissi,Meriem
Fahim,Mohammed
Salim,Rajae
Hammouti,Belkheir
Taleb,Mustapha
Nahle,Ayβar
author2_role author
author
author
author
author
author
author
dc.contributor.author.fl_str_mv Hajjajia,Fadoua El
Belghiti,Mohammed E.
Drissi,Meriem
Fahim,Mohammed
Salim,Rajae
Hammouti,Belkheir
Taleb,Mustapha
Nahle,Ayβar
dc.subject.por.fl_str_mv corrosion, inhibitor
N1,N2-Bis(1-Phenylethylidene)ethane-1,2-diamine
Langmuir adsorption isotherm
quantum chemical parameters
Monte Carlo
topic corrosion, inhibitor
N1,N2-Bis(1-Phenylethylidene)ethane-1,2-diamine
Langmuir adsorption isotherm
quantum chemical parameters
Monte Carlo
description N1,N2-Bis(1-Phenylethylidene)ethane-1,2-diamine (PEED) was tested as a corrosion inhibitor for C-steel in a 1.0 M HCl solution, by using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) techniques. The results showed that PEED is a very good inhibitor, as its inhibition efficiency reached 93.8 %, with a concentration of 1.0x10 -3 M, at 298 K. Tafel polarization study revealed that PEED acted as a mixed type inhibitor that obeyed Langmuir adsorption isotherm. The thermodynamic activation parameters for the corrosion reaction were calculated and discussed. Quantum chemical parameters and Fukui function were obtained by DMol-3/GGA/PW91/DNP+ level of theory, which was performed using Materials Studiov 8.0 software from Biovia-Accelrys. Monte Carlo simulation was implemented to search for the equilibrium configurations of the PEED/Fe(111) adsorption system, in a 1.0 M hydrochloric acid solution.
publishDate 2019
dc.date.none.fl_str_mv 2019-01-01
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://scielo.pt/scielo.php?script=sci_arttext&pid=S0872-19042019000100002
url http://scielo.pt/scielo.php?script=sci_arttext&pid=S0872-19042019000100002
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv http://scielo.pt/scielo.php?script=sci_arttext&pid=S0872-19042019000100002
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.37 n.1 2019
reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
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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
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