Corrosion Inhibition of Mild Steel in 1 M HCl Using 5-(3-Methylphenyl)-4-((4-Nitrobenzylidene)amino)-4H-1,2,4-Triazole-3-Thiol: Experimental and Theoretical Insights

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Document Type : Original Article

Author

Iraq-Bagdad-10001

Abstract

This study investigates the corrosion inhibition performance of 5-(3-methylphenyl)-4-((4-nitrobenzylidene)amino)-4H-1,2,4-triazole-3-thiol (MNATT) for mild steel in 1 M HCl, using both experimental weight loss techniques and Density Functional Theory (DFT) calculations. Weight loss experiments were conducted at MNATT concentrations ranging from 0.1 to 1.0 mM and immersion times between 1 and 48 hours. The highest inhibition efficiency of 88.6% was observed at 0.5 mM after 5 hours of immersion. A temperature-dependent study conducted at 303–333 K revealed a mild improvement in inhibition performance with rising temperature, indicating thermal stability of the adsorbed layer. Adsorption behavior followed the Langmuir isotherm, and the calculated standard free energy of adsorption (〖ΔG〗_ads^o = –14.33 kJ·mol⁻¹) confirmed that the adsorption mechanism is physisorption. Complementary DFT analysis showed a HOMO-LUMO energy gap (ΔE = 3.532 eV) and identified electron-rich active sites, supporting the molecule’s ability to interact with the metal surface. These findings demonstrate that MNATT is a promising, low-concentration, surface-friendly corrosion inhibitor for mild steel in acidic environments.

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Progress in Color, Colorants and Coatings

Articles in Press, Accepted Manuscript
Available Online from 18 May 2025

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