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Research Article | Open Access

DFT-Quantum Chemical and Experimental Studies of a New 2-(Substituted Thio) Furan as a Corrosion Inhibitor in Acidic Media

Israa M.H. Al-mousawi( ), Noor Ali Khudhair, Lama S. Ahmed
Department of Chemistry, College of Science, University of Baghdad
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Abstract

The corrosion inhibiting properties of the new furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2, 4-dihydro [1,2,4] triazole-3-thione in acidic solution (1.0 M HCl) were explored utilizing electrochemical, surface morphology (AFM), and quantum chemical calculations approaches. The novel furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2, 4-dihydro [1,2,4] triazole-3-thione shows with an inhibitory efficiency value of 99.4 percent at 150 ppm, carbon steel corrosion in acidic medium is effectively inhibited, according to the results. The influence of temperature on corrosion prevention was studied using adsorption parameters and activation thermodynamics. The novel furan derivative creates a protective layer over the metallic surface that separates the metal from harsh acid solution and thereby protects it from destructive disintegration, according to the AFM study. The experimental findings are supported by the theoretical method of density functional theory (DFT) at the B3LYP/6-311 ++G basis set for inhibitor.

Keywords

DFTCorrosion inhibitorsTafel polarizationFuran

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Nano Biomedicine and Engineering
Volume 14 Issue 2,
June 2022
Pages 136-148
DOI: 10.5101/nbe.v14i2.p136-148
Cite this article:
Al-mousawi IM, Khudhair NA, Ahmed LS. DFT-Quantum Chemical and Experimental Studies of a New 2-(Substituted Thio) Furan as a Corrosion Inhibitor in Acidic Media. Nano Biomedicine and Engineering, 2022, 14(2): 136-148. https://doi.org/10.5101/nbe.v14i2.p136-148

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Received: 05 November 2021
Accepted: 19 September 2022
Published: 20 October 2022
© Israa M. H. Al-Mousawi, Noor Ali Khudhair, and Lama S. Ahmed.

This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
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