Computational Modelling and Comparative Analysis of a Schiff Base Ligand and Its Analog as Inhibitors Against Mild Steel Corrosion in 1M HCl

Abstract

Schiff bases, alternative anticorrosive additive were synthesized, characterized and investigated for the inhibition of mild steel corrosion in 1M Hydrochloric acid at concentrations of 20 ppm, 40 ppm, 60 ppm, 80 ppm and 100 ppm using Weight Loss (WL) and Electrochemical methods. The novel Schiff base ligands obtained were characterized by Ultraviolet-visible and Fourier-Transform Infrared Spectroscopy. The elemental analysis data for the Schiff base ligands were used to confirm the general formula of the Schiff bases. Fourier-Transform Infrared spectroscopy provided evidence of formation of a complex surface film due to adsorption of the Schiff bases on the mild steel surface. highest inhibition efficiency was obtained at maximum concentration of 100 ppm within the first 2 h of exposure for both SBL1 and SBL2 with SBL2 possessing the higher inhibition efficiency (86.21%) than SBL1. PDP measurements showed that the Schiff bases acted as mixed type inhibitors. EIS measurement revealed that the corrosion process was controlled by charge transfer process. Inhibition efficiency values obtained from the different techniques were comparable. Quantum chemical parameters such as highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) and energy gap (ΔE) were obtained using Hartree-fock Density Functional Theory by Hamiltonian method. The results showed that SBL2 was more reactive than SBL1. In conclusion, the inhibition of mild steel corrosion was due to adsorption of active molecules leading to formation of a protective layer on surface of mild steel.