Surface Corrosion Inhibition of Mild Steel in an Acidic Environment by an Anthelmintic Drug: Experimental, RSM, DFT and MD Simulation Studies

Edoziuno, F. O. and Odoni, B. U. and Adediran, A. A. and Byadi, S. and Barhoumi, A. and Nwaeju, C. C. and Modebe, L. U. and Okeniyi, Joshua Olusegun (2024) Surface Corrosion Inhibition of Mild Steel in an Acidic Environment by an Anthelmintic Drug: Experimental, RSM, DFT and MD Simulation Studies. Portugaliae Electrochimica Acta, 42. pp. 1-29.

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Abstract

Gravimetric, electrochemical, surface investigation, RSM and theoretical computational studies, using DFT and MD, were employed to investigate Ecorr inhibition of MS surfaces in 0.5 M H2SO4, by a worm expelling drug (Wormin® MBZ). The results from computational and RSM optimization and experimental methodologies were all in good accord. After 24 h, IE(%) of 1.5 g/L MBZ on MS corrosion, calculated from WL data, was 96.610%. Maximum IE(%) of 1.0 g MBZ was 96.903% (303 K) and 99.998% (333 K). PDP confirmed MBZ mixed nature of adsorption. The impact of the inhibitor C and IT of MS on IE(%) of MBZ was revealed by statistical evaluation and optimization, using Design Expert software package (Stat-Ease). The optimized IE(%) of 96.6103% was obtained with the inhibitor C of 1.061 g/L, at MS 48.58 h IT. On the MS surface, MBZ behaved according to Langmuir’s adsorption isotherm. MD showed that MBZ had an Einteraction of -536.33 and -694.53 kcal/mol, at 303 and 333 K, respectively. Negative Einteraction forecasts confirmed MBZ-MS surface interaction capability, which reinforced the experimental investigations IE(%) findings.

Item Type:	Article
Uncontrolled Keywords:	adsorption; C7H6N2 derivative; DFT; MBZ; MD optimization; RSM; PDP.
Subjects:	T Technology > TJ Mechanical engineering and machinery T Technology > TN Mining engineering. Metallurgy T Technology > TP Chemical technology
Divisions:	Faculty of Engineering, Science and Mathematics > School of Engineering Sciences
Depositing User:	nwokealisi
Date Deposited:	06 Jan 2025 11:28
Last Modified:	06 Jan 2025 11:28
URI:	http://eprints.covenantuniversity.edu.ng/id/eprint/18662

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