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Experimental and Theoretical Insights into the Synergistic Effect of Iodide Ions and 1-Acetyl-3-Thiosemicarbazide on the Corrosion Protection of C1018 Carbon Steel in 1 M HCl
Experimental insights into the synergistic effect of 1-acetyl-3-thiosemicarbazide (AST) and iodide ions on the corrosion of C1018 carbon steel in 1 M HCl solution were investigated using open-circuit potential (OCP), linear polarization resistance (LPR), electrochemical frequency modulation (EFM), p...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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MDPI
2020
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7664409/ https://www.ncbi.nlm.nih.gov/pubmed/33172142 http://dx.doi.org/10.3390/ma13215013 |
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author | Alamri, Aeshah Hassan |
author_facet | Alamri, Aeshah Hassan |
author_sort | Alamri, Aeshah Hassan |
collection | PubMed |
description | Experimental insights into the synergistic effect of 1-acetyl-3-thiosemicarbazide (AST) and iodide ions on the corrosion of C1018 carbon steel in 1 M HCl solution were investigated using open-circuit potential (OCP), linear polarization resistance (LPR), electrochemical frequency modulation (EFM), potentiodynamic polarization (PDP) measurements and electrochemical impedance spectroscopy (EIS). Theoretical studies were further undertaken using ACD/LABS Percepta software, density functional theory (DFT) calculations and Monte Carlo simulation to understand the mechanism of the corrosion inhibition process and interpret the experimental results at the atomic and molecular levels. The electrochemical results obtained showed that AST alone inhibited the acid-induced corrosion of C1018 carbon steel. The inhibition efficiency increases with a concentration reaching up to 72.27% at 750 ppm of AST. The addition of 5 mM KI to 250 ppm of AST improved the inhibition efficiency to 81.64%. The solubility and protonated state results predicted using the ACD/LABS Percepta software showed that AST was highly soluble in the aqueous acidic medium and approximately 95% of AST exists in the neutral form in 1 M HCl (pH = 0). DFT calculations and a Monte Carlo simulation were utilized to predict the active reactivity sites of AST and calculate the lowest adsorption energy and configuration of AST alone and AST + iodide on/Fe (110)/water interface. |
format | Online Article Text |
id | pubmed-7664409 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-76644092020-11-14 Experimental and Theoretical Insights into the Synergistic Effect of Iodide Ions and 1-Acetyl-3-Thiosemicarbazide on the Corrosion Protection of C1018 Carbon Steel in 1 M HCl Alamri, Aeshah Hassan Materials (Basel) Article Experimental insights into the synergistic effect of 1-acetyl-3-thiosemicarbazide (AST) and iodide ions on the corrosion of C1018 carbon steel in 1 M HCl solution were investigated using open-circuit potential (OCP), linear polarization resistance (LPR), electrochemical frequency modulation (EFM), potentiodynamic polarization (PDP) measurements and electrochemical impedance spectroscopy (EIS). Theoretical studies were further undertaken using ACD/LABS Percepta software, density functional theory (DFT) calculations and Monte Carlo simulation to understand the mechanism of the corrosion inhibition process and interpret the experimental results at the atomic and molecular levels. The electrochemical results obtained showed that AST alone inhibited the acid-induced corrosion of C1018 carbon steel. The inhibition efficiency increases with a concentration reaching up to 72.27% at 750 ppm of AST. The addition of 5 mM KI to 250 ppm of AST improved the inhibition efficiency to 81.64%. The solubility and protonated state results predicted using the ACD/LABS Percepta software showed that AST was highly soluble in the aqueous acidic medium and approximately 95% of AST exists in the neutral form in 1 M HCl (pH = 0). DFT calculations and a Monte Carlo simulation were utilized to predict the active reactivity sites of AST and calculate the lowest adsorption energy and configuration of AST alone and AST + iodide on/Fe (110)/water interface. MDPI 2020-11-06 /pmc/articles/PMC7664409/ /pubmed/33172142 http://dx.doi.org/10.3390/ma13215013 Text en © 2020 by the author. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Alamri, Aeshah Hassan Experimental and Theoretical Insights into the Synergistic Effect of Iodide Ions and 1-Acetyl-3-Thiosemicarbazide on the Corrosion Protection of C1018 Carbon Steel in 1 M HCl |
title | Experimental and Theoretical Insights into the Synergistic Effect of Iodide Ions and 1-Acetyl-3-Thiosemicarbazide on the Corrosion Protection of C1018 Carbon Steel in 1 M HCl |
title_full | Experimental and Theoretical Insights into the Synergistic Effect of Iodide Ions and 1-Acetyl-3-Thiosemicarbazide on the Corrosion Protection of C1018 Carbon Steel in 1 M HCl |
title_fullStr | Experimental and Theoretical Insights into the Synergistic Effect of Iodide Ions and 1-Acetyl-3-Thiosemicarbazide on the Corrosion Protection of C1018 Carbon Steel in 1 M HCl |
title_full_unstemmed | Experimental and Theoretical Insights into the Synergistic Effect of Iodide Ions and 1-Acetyl-3-Thiosemicarbazide on the Corrosion Protection of C1018 Carbon Steel in 1 M HCl |
title_short | Experimental and Theoretical Insights into the Synergistic Effect of Iodide Ions and 1-Acetyl-3-Thiosemicarbazide on the Corrosion Protection of C1018 Carbon Steel in 1 M HCl |
title_sort | experimental and theoretical insights into the synergistic effect of iodide ions and 1-acetyl-3-thiosemicarbazide on the corrosion protection of c1018 carbon steel in 1 m hcl |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7664409/ https://www.ncbi.nlm.nih.gov/pubmed/33172142 http://dx.doi.org/10.3390/ma13215013 |
work_keys_str_mv | AT alamriaeshahhassan experimentalandtheoreticalinsightsintothesynergisticeffectofiodideionsand1acetyl3thiosemicarbazideonthecorrosionprotectionofc1018carbonsteelin1mhcl |