Department of Materials Science, Institute of Graduate Studies and Research, Alexandria University, Egypt.
Department of Chemistry and Physics, Faculty of Education, Alexandria University, Egypt.
Phys Chem Chem Phys. 2023 Mar 29;25(13):9532-9547. doi: 10.1039/d3cp00139c.
A novel thiourea derivative has been successfully synthesized green routes and fully characterized by FT-IR, H, C-NMR, and elemental analysis. The synthetic inhibitor 2-amino--(phenylcarbamothioyl) benzamide (APCB) was assessed as a corrosion inhibitor for mild steel (MS) in 0.5 M HSO. Various electrochemical techniques, such as electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization (PDP), have been used to evaluate inhibition efficiency. As a result, EIS and PDP agreed with each other, indicating that APCB exhibits an inhibition performance that exceeds 96% at a concentration of 2 × 10 M and increases with an increase in temperature up to 98% at 333 K. However, PDP measurements showed that APCB is a mixed type of inhibitor. In addition, SEM, EDX, AFM, and contact angle measurements were used as a topological surface characterization technique that confirmed the formation of a protective layer over the MS surface. Additionally, the complex formation was thoroughly confirmed by UV-Vis measurements. The adsorption of APCB proved the highest compliance with the Langmuir adsorption isotherm. Furthermore, density functional theory (DFT) calculations were conducted to establish the correlation between the electronic structure and excellent inhibition efficiency. Moreover, molecular dynamics (MD) simulations were used to find interaction energy in different media. Finally, the adsorption affinity of the MS surface for different concentrations of APCB was verified Monte Carlo (MC) simulations. Owing to the outcomes of this study, it is remarkable that APCB, with its low cost and simple synthesis, might be an exceptionally prominent option for mild steel protection.
一种新型的硫脲衍生物已通过绿色路线成功合成，并通过傅里叶变换红外光谱（FT-IR）、氢谱（H-NMR）、碳谱（C-NMR）和元素分析进行了全面表征。合成的抑制剂 2-氨基-（苯甲脒基硫代）苯甲酰胺（APCB）被评估为在 0.5 M H2SO4 中对低碳钢（MS）的腐蚀抑制剂。电化学阻抗谱（EIS）和动电位极化（PDP）等各种电化学技术已被用于评估抑制效率。结果表明，EIS 和 PDP 相互一致，表明 APCB 在 2×10-5 M 的浓度下表现出超过 96%的抑制性能，并随着温度的升高而增加，在 333 K 时达到 98%。然而，PDP 测量表明 APCB 是一种混合类型的抑制剂。此外，SEM、EDX、AFM 和接触角测量被用作拓扑表面表征技术，证实了在 MS 表面形成了一层保护层。此外，通过紫外-可见（UV-Vis）测量彻底证实了配合物的形成。APCB 的吸附证明最符合 Langmuir 吸附等温线。此外，进行了密度泛函理论（DFT）计算，以建立电子结构与优异抑制效率之间的相关性。此外，使用分子动力学（MD）模拟在不同介质中寻找相互作用能。最后，通过蒙特卡罗（MC）模拟验证了 MS 表面对不同浓度 APCB 的吸附亲和力。由于这项研究的结果，APCB 具有低成本和简单的合成，可能是低碳钢保护的一个非常突出的选择。
