Exploration of rigid double schiff base with a symmetrical plane as highly effective corrosion inhibitor for mild steel in hydrochloric acid environment: Experimental and theoretical approaches

A rigid double Schiff base with a symmetrical plane, (1E,1 ' E)-N,N'-(1,4-phenylene)bis(pyrazin-2-yl)ethanimine) (PBPE), has been synthesized and characterized by 1H NMR and FTIR spectroscopies. The corrosion inhibition performance of PBPE for mild steel in 1.0 mol L-1 HCl solution was systematically measured by weight loss method, electrochemical impedance spectroscopy (EIS), potentiodynamic polarization technique, field emission scanning electron microscopy (FE-SEM), energy dispersive spectrometer (EDS), atomic force microscope (AFM), and water contact angle measurement. The inhibition efficiency depends upon the PBPE concentration and the maximum inhibition efficiency by weight loss analysis is 93.10 % at 800 mg L-1 PBPE. The potentiodynamic polarization measurement revealed that PBPE behaves as a mixed-type inhibitor with a predominant anodic reaction. The thermodynamics adsorption analysis showed the adsorption of the PBPE molecules on the surface of mild steel obeys Langmuir adsorption isotherm, with both physisorption and chemisorption. In the corrosion reaction, the activation energy, activation enthalpy, and activation entropy all increased with increasing PBPE concentration. The surface morphology analysis such as SEM-EDS, AFM, and water contact angle further confirmed adsorption on the mild steel surface and resulted in the formation of protective film on the mild steel surface in PBPE solution. The quantum chemical parameters obtained such as global softness, electron transfer fraction, and energy gap together with Fukui indices can explain the good inhibition efficiency. Molecular dynamics simulations discovered that the PBPE molecules in a flat manner are adsorbed on the surface of mild steel, thus giving rise to a more effective adsorption and corrosion inhibition.