Green synthesis, characterization, corrosion inhibition efficiencies, and DFT study of new triazole-based heterocyclic compounds for mild steel in 1 N HCl

Abstract In this study, two triazole-based heterocyclic compounds named AMTMCN and AHTCN were synthesized. The anticorrosive properties of these compounds against mild steel in 1N HCl were further studied. Findings from weight loss tests, potentiodynamic polarization, electrochemical impedance spectroscopy (EIS), scanning electron microscopy (SEM), and Auger electron spectroscopy (AES) were utilized to assess the corrosion inhibition efficiencies of the synthesized compounds. At a concentration of 500 mg/L, AMTMCN and AHTCN exhibited maximum inhibitory efficiencies of 96.98% and 98.37%, respectively. To better comprehend the molecular interactions and electrical features impacting corrosion inhibition, Monte Carlo simulations and density functional theory (DFT) computations were utilized. Experimental results indicate that both compounds exhibited substantial corrosion inhibition efficiencies. Compound AHTCN showed slightly superior performance than AMTMCN at elevated temperatures and concentrations. DFT and simulation analyses suggest that AHTCN’s electronic properties facilitate stronger adsorption on the Fe(110) surface, enhancing its corrosion resistance. This research accentuates the potential of newly synthesized triazole-based heterocyclic compounds as eco-friendly alternatives to triazole-based inhibitors synthesized by hazardous methods for corrosion protection in those industries that are facing corrosion problems.