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<p>Mild steel suffers severe pitting corrosion in chloride-rich environments such as seawater, posing critical challenges for marine cooling and oilfield injection systems. This study presents the first integrated experimental-computational investigation of <i>Hyssopus officinalis L</i>. extract as a sustainable corrosion inhibitor for mild steel in 3.5 wt.% NaCl solution. FT-IR spectroscopy identified oxygen-containing functional groups in phytochemical constituents responsible for surface adsorption. Electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization revealed a maximum inhibition efficiency of 77.81% at 75&#xa0;ppm, while weight loss measurements confirmed concentration-dependent protection. FE-SEM and AFM analyses visualized the formation of a compact adsorbed layer that blocks aggressive chloride ion penetration. Density functional theory (DFT) calculations correlated high inhibition performance with electron-donating phytochemicals, exhibiting optimal quantum parameters. Molecular dynamics (MD) simulations further validated spontaneous chemisorption of active molecules onto the iron surface via heteroatoms. This work pioneers the multiscale mechanistic elucidation of <i>Hyssopus officinalis L</i>. as a green inhibitor in chloride media addressing a critical research gap since prior studies focused more on acidic environments. The integrated experimental-computational framework not only validates the eco-friendly efficacy of this plant extract but also provides fundamental molecular insights for the rational design of sustainable corrosion protection strategies, supporting the global transition toward non-toxic, biodegradable alternatives in corrosion science.</p> Graphical Abstract <p></p>

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Evaluation of Hyssopus officinalis L. Extract as Green Corrosion Inhibitor for Mild Steel in 3.5 wt% NaCl Solution: Electrochemical and Computational Studies

  • 期刊论文

  • 发表日期：

    2026年5月18日

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  • Homa Kahkesh,
  • Behrooz Zargar,
  • Behnaz Abyaz,
  • Ebtesam Khodayar

摘要

Mild steel suffers severe pitting corrosion in chloride-rich environments such as seawater, posing critical challenges for marine cooling and oilfield injection systems. This study presents the first integrated experimental-computational investigation of Hyssopus officinalis L. extract as a sustainable corrosion inhibitor for mild steel in 3.5 wt.% NaCl solution. FT-IR spectroscopy identified oxygen-containing functional groups in phytochemical constituents responsible for surface adsorption. Electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization revealed a maximum inhibition efficiency of 77.81% at 75 ppm, while weight loss measurements confirmed concentration-dependent protection. FE-SEM and AFM analyses visualized the formation of a compact adsorbed layer that blocks aggressive chloride ion penetration. Density functional theory (DFT) calculations correlated high inhibition performance with electron-donating phytochemicals, exhibiting optimal quantum parameters. Molecular dynamics (MD) simulations further validated spontaneous chemisorption of active molecules onto the iron surface via heteroatoms. This work pioneers the multiscale mechanistic elucidation of Hyssopus officinalis L. as a green inhibitor in chloride media addressing a critical research gap since prior studies focused more on acidic environments. The integrated experimental-computational framework not only validates the eco-friendly efficacy of this plant extract but also provides fundamental molecular insights for the rational design of sustainable corrosion protection strategies, supporting the global transition toward non-toxic, biodegradable alternatives in corrosion science.

Graphical Abstract