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.
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Funding
Deepak Sharma received from the CSIR (HRDG), New Delhi, partial support as Senior Research Fellowship (File no. 09/1063(0020)/2019-EMR-I). Deenbandhu Chhotu Ram University of Science and Technology, Murthal, provided the necessary facilities (Deepak Sharma, Manish Kumar Sharma, Ashok Kumar Sharma, and Hari Om). CIL (Maharshi Dayanand University, Rohtak) and USIC (University of Delhi) provided instrumental facilities (Deepak Sharma).
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The authors of this manuscript have contributed to the article, and there is no conflict of interest. Deepak Sharma: writing—original draft, investigation, formal analysis, data curation; Abhinay Thakur: computational analysis, investigation, review and editing, data curation, formal analysis; Ashish Kumar, Anand Bhardwaj: formal Analysis; Avni Berisha: computational analysis; Manish Kumar Sharma, Ashish Sihmar: software, data curation, electrochemical analysis, theoretical studies; Hariom Dahiya: validation, electrochemical analysis software, editing; Ashok Kumar Sharma, Hari Om: conceptualization, methodology, resources, supervision.
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Highlights
• A convenient synthesis of a novel thiophene and pyridine-based hybrid of 1,3,4-oxadiazole is reported.
• Excellent corrosion inhibition efficacy (~ 99% at 500 ppm) is expressed by the investigated compound.
• Corrosion inhibition performance is evaluated using EIS• PDP• SEM• EDX• and UV–Vis spectroscopy.
• DFT and MD simulations are used to estimate the adsorption phenomenon of the inhibitor.
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Sharma, D., Thakur, A., Sharma, M.K. et al. 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 (2024). https://doi.org/10.1007/s11356-024-32678-3
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DOI: https://doi.org/10.1007/s11356-024-32678-3