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Multidimensional insights involving electrochemical and in silico investigation into the corrosion inhibition of newly synthesized pyrazolotriazole derivatives on carbon steel in a HCl solution

Herein, the anti-corrosion of carbon steel in 1 M HCl by two newly synthesized pyrazolotriazole derivatives, namely, 6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazole-7-carbonitrile (CPT) and 1-acetyl-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazole-7-carbothioamide (MPT), was studied using electrochemical, dens...

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Detalles Bibliográficos
Autores principales: Guo, Lei, El Bakri, Youness, Anouar, El Hassane, Tan, Jianhong, Kaya, Savaş, Essassi, El Mokhtar
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9074168/
https://www.ncbi.nlm.nih.gov/pubmed/35530707
http://dx.doi.org/10.1039/c9ra05881h
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author Guo, Lei
El Bakri, Youness
Anouar, El Hassane
Tan, Jianhong
Kaya, Savaş
Essassi, El Mokhtar
author_facet Guo, Lei
El Bakri, Youness
Anouar, El Hassane
Tan, Jianhong
Kaya, Savaş
Essassi, El Mokhtar
author_sort Guo, Lei
collection PubMed
description Herein, the anti-corrosion of carbon steel in 1 M HCl by two newly synthesized pyrazolotriazole derivatives, namely, 6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazole-7-carbonitrile (CPT) and 1-acetyl-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazole-7-carbothioamide (MPT), was studied using electrochemical, density functional theory (DFT), and molecular dynamics (MD) simulation techniques. The experimental results showed that the concentrations of inhibitors had a significant influence on their inhibition efficiencies. Potentiodynamic polarization curves indicated that the two pyrazolotriazoles were mixed-type inhibitors. DFT calculations were employed to explore the molecular activity, and MD simulations were performed to obtain the interaction energy between the inhibitor molecules and the iron surface. The findings obtained using the theoretical calculation techniques were consistent with those obtained via experiments.
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spelling pubmed-90741682022-05-06 Multidimensional insights involving electrochemical and in silico investigation into the corrosion inhibition of newly synthesized pyrazolotriazole derivatives on carbon steel in a HCl solution Guo, Lei El Bakri, Youness Anouar, El Hassane Tan, Jianhong Kaya, Savaş Essassi, El Mokhtar RSC Adv Chemistry Herein, the anti-corrosion of carbon steel in 1 M HCl by two newly synthesized pyrazolotriazole derivatives, namely, 6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazole-7-carbonitrile (CPT) and 1-acetyl-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazole-7-carbothioamide (MPT), was studied using electrochemical, density functional theory (DFT), and molecular dynamics (MD) simulation techniques. The experimental results showed that the concentrations of inhibitors had a significant influence on their inhibition efficiencies. Potentiodynamic polarization curves indicated that the two pyrazolotriazoles were mixed-type inhibitors. DFT calculations were employed to explore the molecular activity, and MD simulations were performed to obtain the interaction energy between the inhibitor molecules and the iron surface. The findings obtained using the theoretical calculation techniques were consistent with those obtained via experiments. The Royal Society of Chemistry 2019-10-29 /pmc/articles/PMC9074168/ /pubmed/35530707 http://dx.doi.org/10.1039/c9ra05881h Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Guo, Lei
El Bakri, Youness
Anouar, El Hassane
Tan, Jianhong
Kaya, Savaş
Essassi, El Mokhtar
Multidimensional insights involving electrochemical and in silico investigation into the corrosion inhibition of newly synthesized pyrazolotriazole derivatives on carbon steel in a HCl solution
title Multidimensional insights involving electrochemical and in silico investigation into the corrosion inhibition of newly synthesized pyrazolotriazole derivatives on carbon steel in a HCl solution
title_full Multidimensional insights involving electrochemical and in silico investigation into the corrosion inhibition of newly synthesized pyrazolotriazole derivatives on carbon steel in a HCl solution
title_fullStr Multidimensional insights involving electrochemical and in silico investigation into the corrosion inhibition of newly synthesized pyrazolotriazole derivatives on carbon steel in a HCl solution
title_full_unstemmed Multidimensional insights involving electrochemical and in silico investigation into the corrosion inhibition of newly synthesized pyrazolotriazole derivatives on carbon steel in a HCl solution
title_short Multidimensional insights involving electrochemical and in silico investigation into the corrosion inhibition of newly synthesized pyrazolotriazole derivatives on carbon steel in a HCl solution
title_sort multidimensional insights involving electrochemical and in silico investigation into the corrosion inhibition of newly synthesized pyrazolotriazole derivatives on carbon steel in a hcl solution
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9074168/
https://www.ncbi.nlm.nih.gov/pubmed/35530707
http://dx.doi.org/10.1039/c9ra05881h
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