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<p>Corrosion of mild steel in acidic environments remains a critical challenge in industrial processes, necessitating the development of efficient and eco-friendly inhibitors. In this study, the anti-corrosive performance of two Schiff bases—2-[2-(hydroxybenzylidene)amino]benzoic acid (SB1) and (2-hydroxybenzylidene)-(2-hydroxyphenyl)amine (SB2)—on mild steel in 1.0&#xa0;M HCl solution was investigated experimentally and validated computationally. The Schiff bases were synthesized via condensation reactions and characterized using Fourier transform infrared spectroscopy (FTIR). Surface morphology was examined by scanning electron microscopy (SEM), while electronic and adsorption properties were analyzed using density functional theory (DFT) and molecular dynamics (MD) simulations. FTIR spectra confirmed the adsorption of inhibitor molecules on the steel surface, while SEM images revealed a smoother morphology in the presence of inhibitors, indicating the formation of a protective film. DFT results at the B3LYP/6-31G++(d, p) level showed that SB1 possessed a lower energy gap (ΔE = 2.281&#xa0;eV), higher softness, and stronger electron-donating ability than SB2 (ΔE = 2.544&#xa0;eV), suggesting better inhibition efficiency. Fukui function analysis indicated more pronounced nucleophilic reactivity for SB1 (58.62%) than SB2 (51.85%). MD simulations further confirmed stronger adsorption of SB1 (binding energy = 98.18&#xa0;kcal/mol) on the Fe(111) surface compared to SB2 (96.04&#xa0;kcal/mol). The novelty of this work lies in the combined experimental and theoretical elucidation of the structure–activity relationship of 2-hydroxybenzaldehyde-derived Schiff bases, providing molecular-level insight into their corrosion inhibition mechanisms. The findings highlight the potential of SB1 as an efficient and environmentally friendly corrosion inhibitor for mild steel in acidic media.</p> Graphical Abstract <p></p>

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DFT and molecular dynamics exploration of 2-[2-(hydroxybenzylidene)amino]benzoic acid, and (2-hydroxybenzylidene)-(2-hydroxyphenyl)amine Schiff bases as green corrosion inhibitors for mild steel

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年1月25日

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  • Magaji Ladan,
  • Zakariyya Danyaro,
  • Ayuba Abdullahi Muhammad,
  • Shehu Habibu,
  • Sagiru Hamza Abdullahi

摘要

Corrosion of mild steel in acidic environments remains a critical challenge in industrial processes, necessitating the development of efficient and eco-friendly inhibitors. In this study, the anti-corrosive performance of two Schiff bases—2-[2-(hydroxybenzylidene)amino]benzoic acid (SB1) and (2-hydroxybenzylidene)-(2-hydroxyphenyl)amine (SB2)—on mild steel in 1.0 M HCl solution was investigated experimentally and validated computationally. The Schiff bases were synthesized via condensation reactions and characterized using Fourier transform infrared spectroscopy (FTIR). Surface morphology was examined by scanning electron microscopy (SEM), while electronic and adsorption properties were analyzed using density functional theory (DFT) and molecular dynamics (MD) simulations. FTIR spectra confirmed the adsorption of inhibitor molecules on the steel surface, while SEM images revealed a smoother morphology in the presence of inhibitors, indicating the formation of a protective film. DFT results at the B3LYP/6-31G++(d, p) level showed that SB1 possessed a lower energy gap (ΔE = 2.281 eV), higher softness, and stronger electron-donating ability than SB2 (ΔE = 2.544 eV), suggesting better inhibition efficiency. Fukui function analysis indicated more pronounced nucleophilic reactivity for SB1 (58.62%) than SB2 (51.85%). MD simulations further confirmed stronger adsorption of SB1 (binding energy = 98.18 kcal/mol) on the Fe(111) surface compared to SB2 (96.04 kcal/mol). The novelty of this work lies in the combined experimental and theoretical elucidation of the structure–activity relationship of 2-hydroxybenzaldehyde-derived Schiff bases, providing molecular-level insight into their corrosion inhibition mechanisms. The findings highlight the potential of SB1 as an efficient and environmentally friendly corrosion inhibitor for mild steel in acidic media.

Graphical Abstract