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Abstract <p>This work combines advanced experimental and theoretical methodologies to discover the specific adsorbed molecules responsible for corrosion inhibition in <i>Corrigiola telephiifolia Pourr.</i> root extract, as well as the quantum chemical descriptors that best predict experimental performance. A new RP-HPLC-ESI-MS subtraction process was used to identify and validate the adsorption of the ten phytochemicals identified molecules during corrosion experiments, which was verified by SEM-EDX surface analysis. Electrochemical measurements (potentiodynamic polarization, impedance spectroscopy (EIS)) and weight loss measurements were linked with theoretical calculations (Density functional theory (DFT) and Monte Carlo simulations (MCS)) through Principal Component Analysis (PCA) revealing that the fraction of transferred electrons was the most correlated theoretical parameter to experimental results.</p> Graphic Abstract <p></p>

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Combining Theoretical and Experimental Research to Determine Active Phytochemicals and Important Quantum Chemical Characteristics of Corrigiola telephiifolia Root Extract as a Green Corrosion Inhibitor

  • 期刊论文

  • 发表日期：

    2025年10月3日

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  • Yassine Oualcadi

摘要

Abstract

This work combines advanced experimental and theoretical methodologies to discover the specific adsorbed molecules responsible for corrosion inhibition in Corrigiola telephiifolia Pourr. root extract, as well as the quantum chemical descriptors that best predict experimental performance. A new RP-HPLC-ESI-MS subtraction process was used to identify and validate the adsorption of the ten phytochemicals identified molecules during corrosion experiments, which was verified by SEM-EDX surface analysis. Electrochemical measurements (potentiodynamic polarization, impedance spectroscopy (EIS)) and weight loss measurements were linked with theoretical calculations (Density functional theory (DFT) and Monte Carlo simulations (MCS)) through Principal Component Analysis (PCA) revealing that the fraction of transferred electrons was the most correlated theoretical parameter to experimental results.

Graphic Abstract