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<p>This study presents a comprehensive investigation of N-methyl-2-pyrrolidone (NMP) as a corrosion inhibitor for carbon steel in a 1.0&#xa0;M HCl using experimental and theoretical methods. Electrochemical measurements revealed that NMP acts as a cathodic-type inhibitor, achieving a maximum inhibition efficiency of 76.82% at 10⁻<sup>2</sup>&#xa0;M, with a notable increase in polarization resistance. Adsorption of NMP followed the Langmuir isotherm, suggesting monolayer formation on the steel surface. Theoretical analysis using Density Functional Theory (DFT) indicated a substantial energy gap (Egap = 6.293&#xa0;eV) between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), validating the experimental findings. Molecular dynamics (MD) simulations further demonstrated the stable adsorption of NMP on the steel surface, with an adsorption energy of −&#xa0;606.103&#xa0;kcal/mol. Additionally, Natural Bond Orbitals (NBO) analysis provided insights into the molecular interactions and bonding characteristics. Overall, these results confirm that NMP is an effective corrosion inhibitor for carbon steel, offering valuable insights into its adsorption mechanism and potential industrial applications.</p>

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A Confirmatory Study on the Use of N-Methyl-2-Pyrrolidone (NMP) in the Industrial Field for Cleaning Metal Molds and Other Objects, Corrosion Inhibition Carbon Steel in 1 M HCl: Experimental and Theoretical Study

  • 期刊论文

  • 发表日期：

    2025年6月26日

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  • Nazih Asoufar,
  • Hicham Zgueni,
  • Mohammed El Mesky,
  • Mohamed Tanghourte,
  • Nazih Ouassou,
  • Fredy Harcel Kamgang Djioko,
  • Mohamed Jabha,
  • Ahmed Oubair,
  • Mohamed Znini,
  • Driss Chebabe,
  • Hanan Taybi,
  • El Houssine Mabrouk

摘要

This study presents a comprehensive investigation of N-methyl-2-pyrrolidone (NMP) as a corrosion inhibitor for carbon steel in a 1.0 M HCl using experimental and theoretical methods. Electrochemical measurements revealed that NMP acts as a cathodic-type inhibitor, achieving a maximum inhibition efficiency of 76.82% at 10⁻2 M, with a notable increase in polarization resistance. Adsorption of NMP followed the Langmuir isotherm, suggesting monolayer formation on the steel surface. Theoretical analysis using Density Functional Theory (DFT) indicated a substantial energy gap (Egap = 6.293 eV) between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), validating the experimental findings. Molecular dynamics (MD) simulations further demonstrated the stable adsorption of NMP on the steel surface, with an adsorption energy of − 606.103 kcal/mol. Additionally, Natural Bond Orbitals (NBO) analysis provided insights into the molecular interactions and bonding characteristics. Overall, these results confirm that NMP is an effective corrosion inhibitor for carbon steel, offering valuable insights into its adsorption mechanism and potential industrial applications.