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<p>The inhibitor 1-[morpholin-4-yl(thiophen-2-yl)methyl]thiourea (MTMT) was tested for its capacity to prevent the mild steel corrosion throughout a temperature range of 303&#xa0;K to 333&#xa0;K in a 0.5&#xa0;M sulfuric acid solution. The study employed a variety of techniques, including Monte Carlo (MC) simulations, sorption loading, density functional theory (DFT), electrochemical impedance spectroscopy, and potentiodynamic polarization measurements. Both uninhibited and inhibited mild steel samples were examined for surface morphology using the scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy (EDX) techniques. The interactions between the inhibitor and the mild steel surface were investigated using UV–visible and infrared (IR) spectroscopy of the corrosion products. According to electrochemical studies, MTMT's inhibition efficacy rose with inhibitor concentration but fell with temperature. Maximum inhibition efficiency of 90.51% and 92.24% obtained in 1000&#xa0;ppm concentration at 303&#xa0;K according to EIS and PDP studies, respectively. The inhibitor adsorption process on the metal surface was exothermic and followed Langmuir's adsorption isotherm and a mixed-type adsorption mechanism that combined chemisorption and physisorption. This is confirmed by the Δ<i>G</i><sup>o</sup><sub>ads</sub> values of MTMT ranging from − 33.98 to − 31.65&#xa0;kJ/mol. Through Monte Carlo simulations, sorption loading, and Density Functional Theory (DFT) calculations, the inhibitor's structural, electrical, and adsorption mechanisms on iron Fe (110) will be clarified. These closely resemble the experiment's results.</p> Graphical Abstract <p></p>

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Unraveling the Inhibitive Performance of 1-[Morpholin-4-yl(thiophen-2-yl) Methyl]thiourea for Mild Steel (110) Corrosion in 0.5 M H2SO4 Media: Experimental and Computational Insights

  • 期刊论文

  • 发表日期：

    2025年9月3日

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  • Lavanya D. Kateel,
  • Priya V. Frank,
  • Vijaya D. P. Alva,
  • Supriya Bangera,
  • Narasimha Raghavendra

摘要

The inhibitor 1-[morpholin-4-yl(thiophen-2-yl)methyl]thiourea (MTMT) was tested for its capacity to prevent the mild steel corrosion throughout a temperature range of 303 K to 333 K in a 0.5 M sulfuric acid solution. The study employed a variety of techniques, including Monte Carlo (MC) simulations, sorption loading, density functional theory (DFT), electrochemical impedance spectroscopy, and potentiodynamic polarization measurements. Both uninhibited and inhibited mild steel samples were examined for surface morphology using the scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy (EDX) techniques. The interactions between the inhibitor and the mild steel surface were investigated using UV–visible and infrared (IR) spectroscopy of the corrosion products. According to electrochemical studies, MTMT's inhibition efficacy rose with inhibitor concentration but fell with temperature. Maximum inhibition efficiency of 90.51% and 92.24% obtained in 1000 ppm concentration at 303 K according to EIS and PDP studies, respectively. The inhibitor adsorption process on the metal surface was exothermic and followed Langmuir's adsorption isotherm and a mixed-type adsorption mechanism that combined chemisorption and physisorption. This is confirmed by the ΔGoads values of MTMT ranging from − 33.98 to − 31.65 kJ/mol. Through Monte Carlo simulations, sorption loading, and Density Functional Theory (DFT) calculations, the inhibitor's structural, electrical, and adsorption mechanisms on iron Fe (110) will be clarified. These closely resemble the experiment's results.

Graphical Abstract