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Exploring the Anticorrosive Efficacy of Drometrizole Derivatives: A DFT, MC and MD Study for Steel Protection

Abstract

This study investigates the anticorrosive potential of various drometrizolebased organic compounds against mild steel in acidic environments using advanced computational methods, including Density Functional Theory (DFT), Monte Carlo (MC) and Molecular Dynamics (MD) simulations. The focus is on the protonated and non-protonated forms of 2-(2′-hydroxy-5′- methylphenyl)benzotriazole (PBT), along with its derivatives featuring Electron-Donating (ED) and Electron-Withdrawing (EW) groups. Results reveal that both protonated and non-protonated inhibitors can effectively coexist in acidic conditions, demonstrating significant corrosion inhibition for mild steel. The studied compounds exhibit substantial adsorption energies ranging from -3317.1 to -3383.0 kJ/mol for non-protonated species and -3341.9 to -3366.7 kJ/mol for protonated species, aligning parallel to the Fe (110) surface to maximize protective effects. Additionally, pair correlation function values (2.93-3.23 Å for Fe-O and 3.13-3.23 Å for Fe-N interactions) indicate that these inhibitors predominantly engage in physisorption on the Fe (110) surface. Notably, the presence of ED groups markedly enhances the corrosion resistance of PBT derivatives, positioning them as promising candidates for practical applications. This research underscores the need to synthesize ED-based PBT derivatives to develop innovative compounds with superior anti-corrosion properties, paving the way for enhanced protection of steel in challenging environments.

Stanley Numbonui Tasheh, Rajesh Haldhar, Seong-Cheol Kim, Narcisse Tsona Tchinda, Numbonui Angela Beri, Omar Dagdag, Avni Berisha, Eno Effiong Ebenso, Julius Numbonui Ghogomu

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