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<p>Corrosion of carbon steel, a common problem in industrial applications, denotes a major global challenge. To improve equipment durability, the use of corrosion inhibitors is proving to be an effective strategy, particularly in aggressive environments. This study evaluates the effectiveness of a new organic compound OQC in mitigating carbon steel (CS) corrosion in 1M hydrochloric acid solution. To this end, potentiodynamic polarization (PP) and electrochemical impedance spectroscopy (EIS) were applied. At the same time, the surface morphology was studied with scanning electron microscopy and energy dispersive spectroscopy (SEM–EDS) to evaluate the impact of the inhibitor on CS corrosion. The correlation between the physicochemical and electronic properties of the inhibitor and its effectiveness in terms of inhibition was explored using theoretical DFT calculations. In addition, projected density of electronic states (PDOS) and molecular dynamics (MD) simulations were performed to better understand the adsorption mechanism on the metal surface. The potentiodynamic polarization results show that the OQC inhibitor behaves as a mixed-type inhibitor. As a result, impedance gave non-negligible inhibition of OQC molecules, with a maximum efficiency of 95.4% at 10<sup>−3</sup>M. Thermodynamic investigations indicated that OQC exhibits high adsorption stability with increasing temperature and that adsorption conforms to the Langmuir isotherm model. Furthermore, theoretical simulations (DFT, PDOS, and MD) provide a thorough description of the adsorption behavior of the OQC. Therefore, these theoretical simulations, also supported by the use of new approaches as DFTB (PDOS), with favorable interaction energy of -1.89 eV, indicate that the compound adsorbs significantly onto the CS surface, highlighting its high potential as an effective corrosion inhibitor.</p> Graphical Abstract <p></p>

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Mechanistic Understanding of the Adsorption of a Quinoxaline-Acetamide Derivative on the Surface of Carbon Steel in an Acidic Environment: Correlation Between Experiments and Theoretical Predictions

  • 期刊论文

  • 发表日期：

    2026年6月18日

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  • T. Charki,
  • T. Laabaissi,
  • A. Barrahi,
  • M. Missioui,
  • N. Timoudan,
  • R. Hsissou,
  • F. Benhiba,
  • Y. Ramli,
  • A. Zarrouk,
  • M. El Hezzat

摘要

Corrosion of carbon steel, a common problem in industrial applications, denotes a major global challenge. To improve equipment durability, the use of corrosion inhibitors is proving to be an effective strategy, particularly in aggressive environments. This study evaluates the effectiveness of a new organic compound OQC in mitigating carbon steel (CS) corrosion in 1M hydrochloric acid solution. To this end, potentiodynamic polarization (PP) and electrochemical impedance spectroscopy (EIS) were applied. At the same time, the surface morphology was studied with scanning electron microscopy and energy dispersive spectroscopy (SEM–EDS) to evaluate the impact of the inhibitor on CS corrosion. The correlation between the physicochemical and electronic properties of the inhibitor and its effectiveness in terms of inhibition was explored using theoretical DFT calculations. In addition, projected density of electronic states (PDOS) and molecular dynamics (MD) simulations were performed to better understand the adsorption mechanism on the metal surface. The potentiodynamic polarization results show that the OQC inhibitor behaves as a mixed-type inhibitor. As a result, impedance gave non-negligible inhibition of OQC molecules, with a maximum efficiency of 95.4% at 10−3M. Thermodynamic investigations indicated that OQC exhibits high adsorption stability with increasing temperature and that adsorption conforms to the Langmuir isotherm model. Furthermore, theoretical simulations (DFT, PDOS, and MD) provide a thorough description of the adsorption behavior of the OQC. Therefore, these theoretical simulations, also supported by the use of new approaches as DFTB (PDOS), with favorable interaction energy of -1.89 eV, indicate that the compound adsorbs significantly onto the CS surface, highlighting its high potential as an effective corrosion inhibitor.

Graphical Abstract