Setti Nawal, Barrahi Asma, Maatallah Mohamed, Kaddouri Yassine, Hadda Taibi Ben, Outada Halima, Thakur Abhinay, Touzani Rachid, Karrouchi Khalid, Abuelizz Hatem A, Dikici Burak, Zarrouk Abdelkader, Dafali Ali
LCEA Laboratory, Faculty of Sciences, Mohammed Premier University, Oujda, Morocco.
Laboratory of Materials, Nanotechnology and Environment, Faculty of Sciences, Mohammed V University in Rabat, P.O. Box. 1014, Rabat, Morocco.
Sci Rep. 2025 Jan 29;15(1):3631. doi: 10.1038/s41598-025-87564-w.
In the current investigation, the efficiency inhibition of two newly synthesized bi-pyrazole derivatives, namely 2,3-bis[(bis((1 H-pyrazol-1-yl) methyl) amino)] pyridine (Tetra-Pz-Ortho) and 1,4-bis[(bis((1 H-pyrazol-1-yl) methyl) amino)] benzene (Tetra-Pz-Para) for corrosion of carbon steel (C&S) in 1 M HCl medium was evaluated. A Comparative study of inhibitor effect of Tetra-Pz-Ortho and Tetra-Pz-Para was conducted first using weight loss method and EIS (Electrochemical Impedance Spectroscopy) and PDP (Potentiodynamic Polarisation) techniques. Tetra-Pz-Ortho and Tetra-Pz-Para had a maximum inhibition efficacy of 97.2% and 96.2% respectively at optimum concentration 10mol/L and temperature 303 K, according to the data, suggesting that they are both effective inhibitors. The inhibition effectiveness of Tetra-Pz-Ortho and Tetra-Pz-Para increases significantly with higher concentration but decreases as temperature rises. The adsorption study demonstrated that the two molecules tested follow the Langmuir adsorption isotherm and chemically adsorbed on the metallic surface. The polarization methods showed that both compounds Tetra-Pz-Ortho and Tetra-Pz-Para were classified as mixed inhibitors. Based on the electrochemical impedance technique, the addition of the two inhibitors increased the charge transfer resistance and decreased the double layer capacity. In addition, the scanning electron microscopy (SEM) showed that the surface roughness of the C&S was considerably reduced in the presence of both Tetra-Pz-Ortho and Tetra-Pz-Para compared to its roughness without the inhibitors, indicated that the two inhibitors are effectively absorbed onto the carbon steel surface. These results were supported by elemental analysis of the metal/solution interface using X-ray photoelectron spectroscopy (XPS), for the two molecules tested. All studies demonstrated that the compound Tetra-Pz-Ortho is the most effective inhibitor. The DFT calculations and Monte Carlo/Molecular dynamic (MC/MD) simulations were treated and discussed for both compounds Tetra-Pz-Ortho and Tetra-Pz-Para in order to explain their interfacial approach and compared them to experimental results. The computational results of quantum chemistry were in agreement with those acquired by experimental methods.
在当前的研究中，评估了两种新合成的双吡唑衍生物，即2,3-双[（双（（1H-吡唑-1-基）甲基）氨基）]吡啶（四吡唑-邻位）和1,4-双[（双（（1H-吡唑-1-基）甲基）氨基）]苯（四吡唑-对位）对碳钢（C&S）在1M盐酸介质中的腐蚀抑制效率。首先使用失重法、电化学阻抗谱（EIS）和动电位极化（PDP）技术对四吡唑-邻位和四吡唑-对位的缓蚀效果进行了比较研究。数据表明，在最佳浓度10mol/L和温度303K下，四吡唑-邻位和四吡唑-对位的最大抑制效率分别为97.2%和96.2%，表明它们都是有效的缓蚀剂。四吡唑-邻位和四吡唑-对位的缓蚀效果随浓度升高而显著增加，但随温度升高而降低。吸附研究表明，所测试的两种分子遵循朗缪尔吸附等温线，并化学吸附在金属表面。极化方法表明，四吡唑-邻位和四吡唑-对位这两种化合物均属于混合型缓蚀剂。基于电化学阻抗技术，添加这两种缓蚀剂增加了电荷转移电阻并降低了双层电容。此外，扫描电子显微镜（SEM）显示，与不存在缓蚀剂时相比，在四吡唑-邻位和四吡唑-对位存在的情况下，碳钢的表面粗糙度显著降低，这表明这两种缓蚀剂有效地吸附在了碳钢表面。使用X射线光电子能谱（XPS）对金属/溶液界面进行元素分析，支持了针对所测试的两种分子的这些结果。所有研究表明，化合物四吡唑-邻位是最有效的缓蚀剂。为了解释它们的界面作用方式并将它们与实验结果进行比较，对四吡唑-邻位和四吡唑-对位这两种化合物进行了密度泛函理论（DFT）计算以及蒙特卡罗/分子动力学（MC/MD）模拟。量子化学的计算结果与通过实验方法获得的结果一致。
