Pyrazoline derivatives as possible corrosion inhibitors for mild steel in acidic media: A combined experimental and theoretical approach

Various experimental and theoretical methods have been employed to study the effectiveness of two pyrazoline derivatives namely, 2-(4-(5-(p-tolyl)-4,5-dihydro-1H-pyrazol-3-yl)phenoxy)acetic acid (P1) and 2-(4-(5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl)phenoxy)acetic acid (P2) as corrosion inhibitors for mild steel in 1.0 M HCl at 303 K. The inhibitors show high inhibition efficiency and their adsorption on mild steel surface was found to obey Langmuir adsorption isotherm. Potentiodynamic polarization results revealed that both compounds behaved as mixed-type inhibitors. The results from electrochemical impedance spectroscopy studies reveal an increase in polarization resistance. Density Functional Theory calculations and molecular dynamic simulations were used to give basic insights into the action mode of inhibitors as well as to substantiate the experimental results. The surface morphology of the mild steel surface was examined using Scanning Electron Microscopy and Atomic Force Microscopy