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<p>Corrosion inhibition remains a broad and actively evolving area of research, increasingly attracting scientific interest. This study focuses on the synthesis and characterization of two novel organic corrosion inhibitors: 1-benzyl-5-methyl-<i>N</i>′-(1-(thiophen-2-yl)ethylidene)-1H-pyrazole-3-carbohydrazide (Pyr1) and 1-benzyl-5-methyl-<i>N</i>′-(1-(pyridin-2-yl)ethylidene)-1H-pyrazole-3-carbohydrazide (Pyr2). The molecular structures of Pyr1 and Pyr2 were confirmed using FTIR, <sup>1</sup>H NMR, and <sup>13</sup>C NMR spectroscopy. Their inhibition performance was evaluated on carbon steel in 1&#xa0;M HCl solution through electrochemical and weight loss measurements, revealing that inhibition efficiency increased with both rising temperature and higher concentrations of Pyr1 and Pyr2. At 10<sup>–3</sup>&#xa0;M and 298&#xa0;K, PDP measurements showed 90.48% and 93.77% inhibition efficiencies for Pyr1 and Pyr2, respectively, and a temperature of 298&#xa0;K, with both compounds acting as mixed-type inhibitors. The study also explored the effect of temperature on inhibitory performance, demonstrating stable inhibition across the temperature range of 298 to 328&#xa0;K. For both Pyr1 and Pyr2, the computed standard free energy of adsorption was −&#xa0;36.92&#xa0;kJ/mol and −&#xa0;37.12&#xa0;kJ/mol, respectively. This suggests mixed-type adsorption behavior that is in line with the Langmuir isotherm. SEM morphological analysis revealed a decrease in surface roughness upon inhibitor addition. UV–visible spectroscopy confirmed the interaction between Pyrs and the carbon surface, indicating the formation of a protective layer composed of adsorbed Pyr molecules. Additionally, theoretical investigations employing density functional theory (DFT), monte carlo (MC) simulations, and molecular dynamics (MD) simulations were conducted to validate the electrochemical results. The findings indicated that both inhibitors adsorbed in a parallel orientation on the surface, confirming their strong inhibition capabilities.</p>

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Investigation of the adsorption and inhibition mechanisms of new pyrazole derivatives on carbon steel corrosion in 1 M HCl acid solution: experimental analysis and quantum chemistry

  • 期刊论文

  • 发表日期：

    2025年8月19日

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  • Mimoun Belhadi,
  • Othmane Roby,
  • Malika Baadi,
  • Mohammed Chafi,
  • Omar Dagdag,
  • Hansang Kim,
  • Avni Berisha,
  • Rajesh Haldhar,
  • Seong-Cheol Kim,
  • Said Tighadouini

摘要

Corrosion inhibition remains a broad and actively evolving area of research, increasingly attracting scientific interest. This study focuses on the synthesis and characterization of two novel organic corrosion inhibitors: 1-benzyl-5-methyl-N′-(1-(thiophen-2-yl)ethylidene)-1H-pyrazole-3-carbohydrazide (Pyr1) and 1-benzyl-5-methyl-N′-(1-(pyridin-2-yl)ethylidene)-1H-pyrazole-3-carbohydrazide (Pyr2). The molecular structures of Pyr1 and Pyr2 were confirmed using FTIR, 1H NMR, and 13C NMR spectroscopy. Their inhibition performance was evaluated on carbon steel in 1 M HCl solution through electrochemical and weight loss measurements, revealing that inhibition efficiency increased with both rising temperature and higher concentrations of Pyr1 and Pyr2. At 10–3 M and 298 K, PDP measurements showed 90.48% and 93.77% inhibition efficiencies for Pyr1 and Pyr2, respectively, and a temperature of 298 K, with both compounds acting as mixed-type inhibitors. The study also explored the effect of temperature on inhibitory performance, demonstrating stable inhibition across the temperature range of 298 to 328 K. For both Pyr1 and Pyr2, the computed standard free energy of adsorption was − 36.92 kJ/mol and − 37.12 kJ/mol, respectively. This suggests mixed-type adsorption behavior that is in line with the Langmuir isotherm. SEM morphological analysis revealed a decrease in surface roughness upon inhibitor addition. UV–visible spectroscopy confirmed the interaction between Pyrs and the carbon surface, indicating the formation of a protective layer composed of adsorbed Pyr molecules. Additionally, theoretical investigations employing density functional theory (DFT), monte carlo (MC) simulations, and molecular dynamics (MD) simulations were conducted to validate the electrochemical results. The findings indicated that both inhibitors adsorbed in a parallel orientation on the surface, confirming their strong inhibition capabilities.