Eco-Friendly Corrosion Inhibition of Mild Steel in 1 M HCl Using Trametes versicolor (Turkey Tail Mushroom) Extracts: Experimental and Theoretical Insights
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In pursuit of greener corrosion control, this study evaluates Trametes versicolor (Turkey Tail Mushroom) extract as a corrosion inhibitor for mild steel in 1 M HCl. Using experimental and theoretical approaches, the extract achieved up to 92.1% inhibition efficiency at 800 mg/L, though efficiency declined with higher temperatures, suggesting predominantly physical adsorption with possible chemisorption. GC-MS/MS and FTIR analyses revealed various bioactive compounds—mainly flavonoids and polyphenols—containing functional groups like hydroxyl, carbonyl, and amine that promote protective film formation on the metal surface. UV-Vis spectroscopy confirmed iron-inhibitor complex formation, indicating chemical interac- tions at the interface. To support these results, DFT, MD, and MC simulations provided molecular-level insights into adsorption behavior, highlighting myricetin and rutin as key compounds with strong binding affinities and favorable electronic properties. A QSAR model with 22 molecular descriptors was devel- oped to predict adsorption energies, identifying frontier orbital energies and surface area as major factors influencing inhibitor performance. These findings demonstrate the potential of T. versicolor extract as an eco-friendly corrosion inhibitor and offer valuable molecular insights for designing bio-based corrosion control strategies.
Abstract
In pursuit of greener corrosion control, this study evaluates Trametes versicolor (Turkey Tail Mushroom) extract as a corrosion inhibitor for mild steel in 1 M HCl. Using experimental and theoretical approaches, the extract achieved up to 92.1% inhibition efficiency at 800 mg/L, though efficiency declined with higher temperatures, suggesting predominantly physical adsorption with possible chemisorption. GC-MS/MS and FTIR analyses revealed various bioactive compounds—mainly flavonoids and polyphenols—containing functional groups like hydroxyl, carbonyl, and amine that promote protective film formation on the metal surface. UV-Vis spectroscopy confirmed iron-inhibitor complex formation, indicating chemical interac- tions at the interface. To support these results, DFT, MD, and MC simulations provided molecular-level insights into adsorption behavior, highlighting myricetin and rutin as key compounds with strong binding affinities and favorable electronic properties. A QSAR model with 22 molecular descriptors was devel- oped to predict adsorption energies, identifying frontier orbital energies and surface area as major factors influencing inhibitor performance. These findings demonstrate the potential of T. versicolor extract as an eco-friendly corrosion inhibitor and offer valuable molecular insights for designing bio-based corrosion control strategies.