Adsorption and inhibition mechanism of pyrazole derivatives on carbon steel: combined electrochemical, surface, and DFT/MD study

Key Points

• The research investigates the effectiveness of pyrazole derivatives as corrosion inhibitors for carbon steel in acidic conditions.
• Used potentiodynamic polarization (PDP) to assess corrosion rates
• Employed electrochemical impedance spectroscopy (EIS) for impedance measurements
• Conducted surface analyses on treated steel samples
• Utilized density functional theory (DFT) and molecular dynamics (MD) simulations for computational insights
• Both PMB and PMI derivatives exhibited strong adsorption on the carbon steel surface
• Significant inhibition efficiency was observed for both compounds in acidic media