Guo Lei, El Bakri Youness, Anouar El Hassane, Tan Jianhong, Kaya Savaş, Essassi El Mokhtar
School of Material and Chemical Engineering, Tongren University Tongren 554300 China
Laboratoire de Chimie Organique Hétérocyclique, Centre de Recherche des Sciences des Médicaments, Pôle de Compétences Pharmacochimie, URAC 21, Faculté des Sciences, Mohammed V University Rabat Avenue Ibn Battouta, BP 1014 Rabat Morocco
RSC Adv. 2019 Oct 29;9(60):34761-34771. doi: 10.1039/c9ra05881h. eCollection 2019 Oct 28.
Herein, the anti-corrosion of carbon steel in 1 M HCl by two newly synthesized pyrazolotriazole derivatives, namely, 6-methyl-1-pyrazolo[5,1-][1,2,4]triazole-7-carbonitrile (CPT) and 1-acetyl-6-methyl-1-pyrazolo[5,1-][1,2,4]triazole-7-carbothioamide (MPT), was studied using electrochemical, density functional theory (DFT), and molecular dynamics (MD) simulation techniques. The experimental results showed that the concentrations of inhibitors had a significant influence on their inhibition efficiencies. Potentiodynamic polarization curves indicated that the two pyrazolotriazoles were mixed-type inhibitors. DFT calculations were employed to explore the molecular activity, and MD simulations were performed to obtain the interaction energy between the inhibitor molecules and the iron surface. The findings obtained using the theoretical calculation techniques were consistent with those obtained experiments.
在此，使用电化学、密度泛函理论（DFT）和分子动力学（MD）模拟技术研究了两种新合成的吡唑并三唑衍生物，即6-甲基-1-吡唑并[5,1 - ][1,2,4]三唑-7-腈（CPT）和1-乙酰基-6-甲基-1-吡唑并[5,1 - ][1,2,4]三唑-7-碳硫酰胺（MPT）在1 M HCl中对碳钢的防腐作用。实验结果表明，抑制剂的浓度对其缓蚀效率有显著影响。动电位极化曲线表明这两种吡唑并三唑是混合型抑制剂。采用DFT计算来探索分子活性，并进行MD模拟以获得抑制剂分子与铁表面之间的相互作用能。使用理论计算技术获得的结果与实验结果一致。
