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<p>Given that 3-amino-1,2,4-triazole-5-thiol (ATT) is readily produced and adheres to green chemistry principles, characterized by cheap cost and little environmental impact, it represents a viable choice for corrosion inhibition. This study included both experimental and computational techniques to assess the efficacy of ATT in inhibiting the corrosion of Cu–Ni alloy in a 3% NaCl solution. These methods include potentiodynamic polarization (PDP), open circuit potential (OCP), electrochemical impedance spectroscopy (EIS), surface morphologies using a combination of scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy (EDX), density functional theory (DFT), and Monte Carlo (MC) computer modeling. The findings showed that ATT had a corrosion inhibition efficacy of 97.7% at 293&#xa0;K and an optimum concentration of 0.5&#xa0;mM. The PDP curves produced with ATT demonstrated the inhibitor’s mixed type with an anodic predominance. The EIS findings indicated that in the presence of ATT, inhibition efficacy increased as the immersion period extended to 72&#xa0;h. The ATT was seen to adsorb onto the surface of Cu–Ni in accordance with the Langmuir isotherm. SEM–EDX tests have shown that ATT adsorption forms a protective layer on the Cu–Ni surface. DFT clarifies the donor–acceptor (charge-sharing) interactions between the metallic surface and ATT. The MC modeling indicates that the molecule of interest is adsorbed almost parallel to the Cu–Ni (111) surface. Theoretical models elucidate the adsorption mechanism.</p>

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Evaluating the Corrosion Inhibition Properties of 3-Amino-1,2,4-Triazole-5-Thiol Against Cu10Ni Corrosion in 3% NaCl Solution: A Combined Electrochemical Exploration and A Detailed Atomic Level Computational

  • 期刊论文

  • 发表日期：

    2025年9月10日

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  • K. Tassaoui,
  • A. Chraka,
  • F. Janoub,
  • F. Ennafaa,
  • A. El. Kaim Billah,
  • M. Damej,
  • M. Errili,
  • N. Ouadghiri,
  • M. Benmessaoud

摘要

Given that 3-amino-1,2,4-triazole-5-thiol (ATT) is readily produced and adheres to green chemistry principles, characterized by cheap cost and little environmental impact, it represents a viable choice for corrosion inhibition. This study included both experimental and computational techniques to assess the efficacy of ATT in inhibiting the corrosion of Cu–Ni alloy in a 3% NaCl solution. These methods include potentiodynamic polarization (PDP), open circuit potential (OCP), electrochemical impedance spectroscopy (EIS), surface morphologies using a combination of scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy (EDX), density functional theory (DFT), and Monte Carlo (MC) computer modeling. The findings showed that ATT had a corrosion inhibition efficacy of 97.7% at 293 K and an optimum concentration of 0.5 mM. The PDP curves produced with ATT demonstrated the inhibitor’s mixed type with an anodic predominance. The EIS findings indicated that in the presence of ATT, inhibition efficacy increased as the immersion period extended to 72 h. The ATT was seen to adsorb onto the surface of Cu–Ni in accordance with the Langmuir isotherm. SEM–EDX tests have shown that ATT adsorption forms a protective layer on the Cu–Ni surface. DFT clarifies the donor–acceptor (charge-sharing) interactions between the metallic surface and ATT. The MC modeling indicates that the molecule of interest is adsorbed almost parallel to the Cu–Ni (111) surface. Theoretical models elucidate the adsorption mechanism.