Experimental and computational studies on the corrosion inhibition potential of a novel synthesized thiophene and pyridine-based 1,3,4-oxadiazole hybrid against mild steel corrosion in 1 N HCl

Deepak Sharma; Abhinay Thakur; Manish Kumar Sharma; Anand Bhardwaj; Ashish Sihmar; Hariom Dahiya; Ashok Kumar Sharma; Ashish Kumar; Avni Berisha; Hari Om

doi:10.1007/s11356-024-32678-3

Experimental and computational studies on the corrosion inhibition potential of a novel synthesized thiophene and pyridine-based 1,3,4-oxadiazole hybrid against mild steel corrosion in 1 N HCl

Environ Sci Pollut Res Int. 2024 Mar 6. doi: 10.1007/s11356-024-32678-3. Online ahead of print.

Authors

Deepak Sharma¹, Abhinay Thakur², Manish Kumar Sharma¹, Anand Bhardwaj^{3

4}, Ashish Sihmar⁵, Hariom Dahiya⁵, Ashok Kumar Sharma¹, Ashish Kumar⁶, Avni Berisha⁷, Hari Om⁸

Affiliations

¹ Department of Chemistry, Deenbandhu Chhotu Ram University of Science & Technology, Murthal, 131039, India.
² Department of Chemistry, School of Chemical Engineering and Physical Sciences, Lovely Professional University, Phagwara, 144411, India.
³ P.D. Patel Institute of Applied Sciences, Charotar University of Science & Technology, Changa, 388421, India.
⁴ Department of Material Science and Engineering, KTH Royal Institute of Technology, 11428, Stockholm, Sweden.
⁵ Department of Chemistry, M. D. University, Rohtak, 124001, India.
⁶ Nalanda College of Engineering, Bihar Engineering University, Department of Science, Technology and Technical Education, Government of Bihar, Nalanda, 803108, India.
⁷ Department of Chemistry, Faculty of Natural and Mathematics Science, University of Prishtina, 10000, Prishtina, Kosovo.
⁸ Department of Chemistry, Deenbandhu Chhotu Ram University of Science & Technology, Murthal, 131039, India. hariom.chem@dcrustm.org.

PMID: 38446299
DOI: 10.1007/s11356-024-32678-3

Abstract

A convenient synthesis of a novel 1,3,4-oxadiazole derivative, specifically known as, 2-(5-methylthiophen-2-yl)-5-(pyridin-3-yl)-1,3,4-oxadiazole (MTPO), is reported along with a comprehensive evaluation of its ability to inhibit the corrosion of mild steel (MS) in a 1 N HCl environment using weight loss, EIS, PDP, SEM, EDX, and UV-Vis spectroscopy. The investigated inhibitor expressed excellent inhibition efficiency (99.05% at 500 ppm, 298 K) with a mixed-type inhibitory mechanism as demonstrated by the PDP technique. Furthermore, MTPO followed Langmuir adsorption isotherm, which provides insights into the adsorption phenomena, demonstrating that it exhibits superior adsorption behavior on the MS surface compared. In silico investigations, using DFT computation and MD simulation complements the experimental outcomes revealing strong adsorbing attributes of the MTPO hybrid with the ω - and ω + values of 8.8882 eV and 4.4787 eV, respectively. In addition, the radial distribution function also addressed the chemisorption behavior of MTPO. This article also takes into consideration the various ways in which the inhibitor interacts with the mild steel, offering potential insights for developing strategies to mitigate metal dissolution in acidic environments.

Keywords: Computational chemistry; Corrosion inhibition; Inhibitory mechanism; Metal dissolution mitigation; Mild steel; Oxadiazole derivative.