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    Performance evaluation and assessment of the corrosion inhibition mechanism of carbon steel in HCl medium by a new hydrazone compound: Insights from experimental, DFT and first-principles DFT simulations
    (Elsevier, 2023) En-Nylly, M.; Skal, S.; El Aoufir, Y.; Lgaz, H.; Adnin, Raihana J.; Alrashdi, Awad A.; Bellaouchou, A.
    In the present work, a new hydrazone compound, namely N'-[(Z)-(4-chlorophenyl)methy lidene]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetohydrazide, noted HTH, was selected to protect carbon steel against corrosion in 1.0 mol/L HCl. Different chemical, electrochemical, and surface characterization techniques such as scanning electron microscope coupled with X-ray energy disper-sion (SEM/EDX) were used to investigate the corrosion inhibition performance. Electrochemical data showed that the effectiveness of the inhibitor improved with increasing concentration, reaching 98% at the optimal concentration of 10-3 mol/L. The results of potentiodynamic polarization mea-surements showed that hydrazone acted as a mixed-type inhibitor. The EIS results showed an increase in polarization resistance accompanied by a noticeable decrease in Ceff,dl values. In the tem-perature range of 303 K-333 K, hydrazone protected carbon steel by 89%, showing high resistance to temperature effect. The analysis of the steel surface by SEM/EDX confirmed that the effective-ness of the hydrazone was attributed to the formation of a protective layer on the surface of the metal. Quantum chemical calculations revealed insights into the chemical reactivity of the tested hydrazone while first-principles density functional theory (DFT) and molecular dynamics (MD) simulation supported the experimental conclusions and showed outstanding adsorption ability of HTH on the Fe(1 10) surface. First-principles DFT simulations showed that the HTH molecule was more stable in a parallel adsorption mode. (c) 2023 Published by Elsevier B.V. on behalf of King Saud University. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).