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<p>N-[1-(2,3,5-tri-O-acetyl-β-D-glucopyranosyl)-1&#xa0;H-1,2,3-triazol-4-yl]methyl saccharin (AGTS) is a novel saccharin–triazole derivative that was successfully synthesized and structurally characterized using ¹H NMR and ¹³C NMR spectroscopy. A series of experiments was conducted to evaluate the effectiveness of AGTS as a corrosion inhibitor for C38 steel in 1.0&#xa0;M HCl solution. These methods included scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy (SEM/EDX), weight loss (WL), potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy (EIS). Theoretical approaches, including Density Functional Theory (DFT) and Monte Carlo (MC) simulations, were also employed. AGTS exhibited inhibition efficiencies of 94.37% (WL), 89.95% (PDP), and 86.41% (EIS) at an optimal concentration of 1 mM. PDP measurements confirmed that AGTS decreases both anodic and cathodic current densities, indicating that it acts as a mixed-type inhibitor. The inhibition efficiencies obtained from WL, PDP, and EIS measurements were in good agreement, with differences of less than 5%. The inhibition performance of AGTS was found to depend on both temperature and immersion time. Adsorption studies revealed that AGTS follows the Langmuir adsorption isotherm, indicating monolayer adsorption on the steel surface. SEM/EDX analysis demonstrated the formation of a protective inhibitor film on the steel surface. DFT calculations showed that the AGTS molecule contains several adsorption-active sites, including heteroatoms (N, O, and S) and π-electron systems, which promote strong coordination interactions with the metal surface. MC simulations performed on metallic iron surfaces (Fe (110)) as well as oxidized surfaces such as FeO(110), Fe₂O₃(110), and Fe₃O₄(110) provided further insight into the adsorption behavior of AGTS. The simulations demonstrated that AGTS has a strong affinity for oxidized surfaces, supporting the experimental findings and confirming its ability to adsorb effectively under corrosive conditions.</p> Graphical Abstract <p></p>

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Investigating the Influence of Iron Oxide Variants on the Interfacial Properties and Corrosion Inhibition Efficacy of a Novel Saccharin-Triazole Derivative on C38 Steel in HCl: A Combined Theoretical and Experimental Study

  • 期刊论文

  • 发表日期：

    2026年5月30日

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  • F. Ennafaa,
  • A. Chraka,
  • F. Janoub,
  • A. El. Kaimbillah,
  • N. Labjar,
  • A. EL Mahmoudi,
  • K. Bougrin,
  • S. El Hajjaji,
  • M. Benmessaoud

摘要

N-[1-(2,3,5-tri-O-acetyl-β-D-glucopyranosyl)-1 H-1,2,3-triazol-4-yl]methyl saccharin (AGTS) is a novel saccharin–triazole derivative that was successfully synthesized and structurally characterized using ¹H NMR and ¹³C NMR spectroscopy. A series of experiments was conducted to evaluate the effectiveness of AGTS as a corrosion inhibitor for C38 steel in 1.0 M HCl solution. These methods included scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy (SEM/EDX), weight loss (WL), potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy (EIS). Theoretical approaches, including Density Functional Theory (DFT) and Monte Carlo (MC) simulations, were also employed. AGTS exhibited inhibition efficiencies of 94.37% (WL), 89.95% (PDP), and 86.41% (EIS) at an optimal concentration of 1 mM. PDP measurements confirmed that AGTS decreases both anodic and cathodic current densities, indicating that it acts as a mixed-type inhibitor. The inhibition efficiencies obtained from WL, PDP, and EIS measurements were in good agreement, with differences of less than 5%. The inhibition performance of AGTS was found to depend on both temperature and immersion time. Adsorption studies revealed that AGTS follows the Langmuir adsorption isotherm, indicating monolayer adsorption on the steel surface. SEM/EDX analysis demonstrated the formation of a protective inhibitor film on the steel surface. DFT calculations showed that the AGTS molecule contains several adsorption-active sites, including heteroatoms (N, O, and S) and π-electron systems, which promote strong coordination interactions with the metal surface. MC simulations performed on metallic iron surfaces (Fe (110)) as well as oxidized surfaces such as FeO(110), Fe₂O₃(110), and Fe₃O₄(110) provided further insight into the adsorption behavior of AGTS. The simulations demonstrated that AGTS has a strong affinity for oxidized surfaces, supporting the experimental findings and confirming its ability to adsorb effectively under corrosive conditions.

Graphical Abstract