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<p>In this study, <i>Daphne Gnidium</i> leaf extract (DGE) was extracted through heat reflux in a water solvent. The DGE was then subjected to ultra-high-performance liquid chromatography analysis to determine its phytochemical composition. DGE’s total flavonoid content (TFC) was evaluated using UV–Visible spectrophotometry, which revealed a remarkable TFC of 30.52&#xa0;mg quercetin equivalents per gram (mg QE&#xa0;g<sup>−1</sup>). The DGE corrosion inhibiting effect on mild steel in a 3.5% NaCl medium was investigated. Electrochemical measurements demonstrated a maximum inhibition efficiency reaching 91% at 700&#xa0;ppm DGE concentration. Based on Monte Carlo (MC) simulations technique, three of the eight major compounds showed the lowest interaction energies with the steel surface after equilibrium was reached, including Daphnetin-7-O-glucoside, Daphnetin, and Luteolin-7,3′-di-o-glucoside. Moreover, Density Functional Theory (DFT) calculations provided a more comprehensive understanding of the reactive sites within the three molecules. van der Waals and relatively strong interactions took place between the DGE molecules and the metal surface, as confirmed by the non-covalent interactions study. The Langmuir adsorption model was identified as the best fit to elucidate the adsorption mechanism, and SEM–EDS analysis of the steel surface confirmed the formation of a robust protective film containing carbon and oxygen elements.</p>

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Towards a Deeper Understanding of the Mechanism of Daphne Gnidium Leaf Extract on Mild Steel Corrosion Inhibition: Experimental Investigation, UHPLC View, and Theoretical Computations

  • 期刊论文

  • 发表日期：

    2025年2月22日

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  • Youssef Zarki,
  • Nordin Ben Seddik,
  • Hanane Choubbane,
  • Mohammad Elmourabit,
  • Soukaina Akachar,
  • Fatima Janoub,
  • Hafssa Majdoub,
  • Faiza Chaouket,
  • Khalid Draoui,
  • Ahmed AitAghzzaf

摘要

In this study, Daphne Gnidium leaf extract (DGE) was extracted through heat reflux in a water solvent. The DGE was then subjected to ultra-high-performance liquid chromatography analysis to determine its phytochemical composition. DGE’s total flavonoid content (TFC) was evaluated using UV–Visible spectrophotometry, which revealed a remarkable TFC of 30.52 mg quercetin equivalents per gram (mg QE g−1). The DGE corrosion inhibiting effect on mild steel in a 3.5% NaCl medium was investigated. Electrochemical measurements demonstrated a maximum inhibition efficiency reaching 91% at 700 ppm DGE concentration. Based on Monte Carlo (MC) simulations technique, three of the eight major compounds showed the lowest interaction energies with the steel surface after equilibrium was reached, including Daphnetin-7-O-glucoside, Daphnetin, and Luteolin-7,3′-di-o-glucoside. Moreover, Density Functional Theory (DFT) calculations provided a more comprehensive understanding of the reactive sites within the three molecules. van der Waals and relatively strong interactions took place between the DGE molecules and the metal surface, as confirmed by the non-covalent interactions study. The Langmuir adsorption model was identified as the best fit to elucidate the adsorption mechanism, and SEM–EDS analysis of the steel surface confirmed the formation of a robust protective film containing carbon and oxygen elements.