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<p>Expired temozolomide (TZM) was evaluated as a corrosion inhibitor for mild steel (MS) in 1&#xa0;M H<sub>2</sub>SO<sub>4</sub> using gravimetric, electrochemical, surface, and theoretical studies. Corrosion rate decreased significantly with increasing TZM concentration (0–500&#xa0;ppm), achieving maximum inhibition efficiencies of 98.90%, 92.45%, and 88.46% at 25, 45, and 65&#xa0;°C, respectively. Electrochemical studies indicated TZM acts as a mixed-type inhibitor by forming a protective adsorbed layer on MS surface. Adsorption follows Temkin and Freundlich isotherms, suggesting heterogeneous, predominantly physisorption-driven interaction supported by negative Gibbs free energy values (-20 to -30&#xa0;kJ/mol). Surface analysis (SEM, AFM, XPS, contact angle, UV) confirmed formation of a compact inhibitor film. DFT and molecular dynamics studies revealed strong interactions and stable adsorption of TZM on the Fe (110) surface. Overall, expired TZM is an efficient and eco-friendly corrosion inhibitor for acidic environments.</p>

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Electrochemical and DFT/MD simulation studies on expired temozolomide drug as an efficient corrosion inhibitor for mild steel in 1 M H2SO4

  • 期刊论文

  • 发表日期：

    2026年5月27日

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  • Harsh Rana,
  • Akshita Tikoo,
  • Harvinder Singh Sohal,
  • Navneet Kaur,
  • Manvinder Kaur,
  • Mohd Rafatullah,
  • Ankush Mehta,
  • Lalit Goswami

摘要

Expired temozolomide (TZM) was evaluated as a corrosion inhibitor for mild steel (MS) in 1 M H2SO4 using gravimetric, electrochemical, surface, and theoretical studies. Corrosion rate decreased significantly with increasing TZM concentration (0–500 ppm), achieving maximum inhibition efficiencies of 98.90%, 92.45%, and 88.46% at 25, 45, and 65 °C, respectively. Electrochemical studies indicated TZM acts as a mixed-type inhibitor by forming a protective adsorbed layer on MS surface. Adsorption follows Temkin and Freundlich isotherms, suggesting heterogeneous, predominantly physisorption-driven interaction supported by negative Gibbs free energy values (-20 to -30 kJ/mol). Surface analysis (SEM, AFM, XPS, contact angle, UV) confirmed formation of a compact inhibitor film. DFT and molecular dynamics studies revealed strong interactions and stable adsorption of TZM on the Fe (110) surface. Overall, expired TZM is an efficient and eco-friendly corrosion inhibitor for acidic environments.