A convenient synthesis, electrochemical profiling, and morphological studies of a pyridine-based 1,3,4-oxadiazole hybrid: A promising study for corrosion mitigation of mild steel in strongly acidic environment

• Published in: Inorganic chemistry communications 2023-12, Vol.158, p.111554, Article 111554
• Main Authors: Sharma, Deepak, Thakur, Abhinay, Sharma, Manish Kumar, Kumar, Anoop, Jakhar, Kranti, Kumar, Suresh, Sihmar, Ashish, Dahiya, Hariom, Kumar, Ashish, Sharma, Ashok Kumar, Om, Hari
• Format: Article
• Language: English
• Subjects: 1,3,4-Oxadiazole; DFT/MD; Electrochemical analysis; Fukui index; Mild steel corrosion; SEM
• ISSN: 1387-7003; 1879-0259
• DOI: 10.1016/j.inoche.2023.111554

[Display omitted] •A convenient synthesis of a novel pyridine-based hybrid of 1,3,4-oxadiazole is reported.•Excellent corrosion inhibition efficacy (∼90.23 % at 400 ppm) is expressed by the investigated compound.•Inhibition performance is evaluated using various sophisticated techniques such as EIS, PDP, SEM, and UV–Vis. spectroscopy.•The adsorption phenomenon and the mechanism of corrosion inhibition are theoretically correlated using DFT and MD simulation. The inhibitory efficiency of 2-(4-nitrophenyl)-5-(pyridin-3-yl)-1,3,4-oxadiazole (NPPO) against mild steel corrosion in 1 M HCl was examined through weight loss, electrochemical (EIS and PDP), and SEM analyses. The inhibitor displayed remarkable performance, with 90.23 % inhibition efficiency at an optimal concentration of 1.48 × 10−3 M and 298 K. Potentiodynamic Polarization analysis indicated a mixed-type inhibitory mechanism. Moreover, the DFT calculations and MD simulations corroborated the experimental findings, providing in-depth insights to comprehend the mode of interactions of the inhibitor with the MS. The insights gained from this study could pave the way for effective strategies to curtail metal dissolution in strongly acidic conditions.