Azzouzi Mohamed, Daoudi Walid, Dagdag Omar, Berisha Avni, Kim Hansang, Oussaid Abdelouahad, El Aatiaoui Abdelmalik, Oussaid Adyl
Laboratory of Molecular Chemistry, Materials and Environment (LCM2E), Department of Chemistry, Multidisciplinary Faculty of Nador, University Mohamed I 60700 Nador Morocco
Department of Mechanical Engineering, Gachon University Seongnam 13120 Republic of Korea.
RSC Adv. 2025 Apr 17;15(16):12342-12363. doi: 10.1039/d5ra02000j. eCollection 2025 Apr 16.
This study reports the synthesis and corrosion inhibition evaluation of two imidazo[1,2-]pyrimidine-Schiff base derivatives (IPY 1 and IPY 2) for mild steel (MS) in 1.0 M HCl solution. Using weight loss (WL), potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy (EIS), both compounds demonstrated excellent inhibition efficiencies, 96.10% for IPY 2 and 94.22% for IPY 2, at 10 M and 298 K. The effects of temperature and immersion time were also investigated, revealing stable performance over extended exposure. Thermodynamic analysis showed that both compounds followed the Langmuir adsorption isotherm, with high adsorption equilibrium constants ( = 1.39 × 10 M for IPY 2 and 1.48 × 10 M for IPY 2) and negative free energy values (Δ ° = -39.29 and -39.44 kJ mol), indicative of spontaneous, mixed-mode adsorption. Surface characterization Scanning Electron Microscopy (SEM), Atomic Force Microscopy (AFM), FT-IR, UV-visible spectroscopy, and contact angle measurements confirmed the formation of a compact, hydrophobic protective layer on the steel surface. The inhibition mechanism was further elucidated through Density Functional Theory (DFT), Monte Carlo (MC), and Molecular Dynamics (MD) simulations, which supported the strong interaction between the inhibitor molecules and the MS surface. Additionally, toxicity assessments revealed low bioaccumulation potential, good biodegradability, and acceptable safety profiles, supporting the environmental compatibility of these compounds. Together, the integration of experimental, theoretical, and toxicological analyses highlights IPY 1 and IPY 2 as efficient, stable, and eco-friendly corrosion inhibitors with strong potential for sustainable industrial applications.
本研究报道了两种咪唑并[1,2 - ]嘧啶 - 席夫碱衍生物（IPY 1和IPY 2）在1.0 M HCl溶液中对低碳钢（MS）的合成及缓蚀性能评价。采用失重法（WL）、动电位极化法（PDP）和电化学阻抗谱（EIS），在10 μM和298 K条件下，两种化合物均表现出优异的缓蚀效率，IPY 1为96.10%，IPY 2为94.22%。还研究了温度和浸泡时间的影响，结果表明在长时间暴露下性能稳定。热力学分析表明，两种化合物均遵循朗缪尔吸附等温线，具有较高的吸附平衡常数（IPY 1为1.39×10⁴ M⁻¹，IPY 2为1.48×10⁴ M⁻¹）和负的自由能值（ΔG° = -39.29和 -39.44 kJ mol⁻¹），表明为自发的混合模式吸附。表面表征——扫描电子显微镜（SEM）、原子力显微镜（AFM）、傅里叶变换红外光谱（FT - IR）、紫外 - 可见光谱和接触角测量证实了在钢表面形成了致密的疏水保护层。通过密度泛函理论（DFT）、蒙特卡罗（MC）和分子动力学（MD）模拟进一步阐明了缓蚀机理，这些模拟支持了抑制剂分子与MS表面之间的强相互作用。此外，毒性评估显示这些化合物具有低生物累积潜力、良好的生物降解性和可接受的安全概况，支持了它们的环境相容性。总之，实验、理论和毒理学分析的结合突出了IPY 1和IPY 2作为高效、稳定且环保的缓蚀剂，在可持续工业应用中具有强大潜力。
