Efficiency of alcohol and ester-imidazole in preventing mild steel corrosion: An integrated approach combining experimental and computational studies

Abstract

In the present work, the two imidazopyridine derivatives namely ethyl 6,8-dibromoimidazo [1,2-a] pyridine-2carboxylate (ES-IMD) and (5-methylimidazo [1,2-a] pyridine-2-yl) methanol (OL-IMD) were presented as powerful anti-polarizing agent for steel surface in aggressive system related to the obtained results in experimental and computational methods. 1H NMR and mass spectrometry (MS) were used to confirm the structures of resynthesized molecule. We assessed the effectiveness of OL-IMD and ES-IMD inhibitors in safeguarding mild steel from corrosion in a 1 M hydrochloric acid environment. We adopted an integrated experimental and computational approach to evaluate the inhibition efficiency and mechanism of OL-IMD and ES-IMD, utilizing gravimetric method, polarization curves and electrochemical impedance spectroscopy. Quantum chemical calculations and molecular dynamics simulations provided atomic-level insights into adsorption behaviour. Scanning electron microscopy characterized surface morphology. Findings revealed that OL-IMD and ES-IMD compounds performed as mixed-type inhibitors. At the greatest inhibitor concentration (10-3 M), the polarization curves gave inhibition efficiency values of 98.91% (ES-IMD) and 95.42% (OL-IMD). Thermodynamic activation parameters indicated a spontaneous adsorption process of OL-IMD and ES-IMD on the steel surface, which effectively increased the energy barrier for the corrosion process. The EIS parameters demonstrated that when inhibitor concentration raised, the double-layer capacitance (Cdl) dropped which suggested that the dielectric constant was decreasing. The results reveal a substantial correlation produced by the three analysed approaches EIS, PDP, and WL. Thermodynamic activation parameters indicated a spontaneous adsorption process of OL-IMD and ES-IMD on the steel surface, which effectively increased the energy barrier for the corrosion process. Furthermore, the calculated Delta Gads values for the considered compounds were -47.39 (kJ/mol) and 49.26 (kJ/mol) for OL-IMD and ES-IMD respectively, proving the chemical nature of the adsorption. Furthermore, SEM surface studies displayed a homogeneous surface while the tested inhibitors were present, but a damaged surface in the blank solution. The theoretical models closely aligned with the experimental data, presented an excellent overview of the investigated inhibitors' reactivity against mild steel confirming the validity of the findings.