Inhibition of steel corrosion with imidazolium-based compounds – Experimental and theoretical study

This work aims to investigate the corrosion inhibition of mild steel in 1 M HCl solution by 1-octyl-3-methylimidazolium hydrogen sulphate 1-butyl-3-methylimidazolium sulphate, and chloride, using electrochemical, weight loss, surface analysis methods as well full quantum-mechanical treatment. Polarization measurements prove that studied compounds are mixed-type inhibitors with a predominantly anodic reaction. The efficiency obtained from polarization curves is about 80–92% for all salts concentration higher than 0.005 mol/l, while it much lower sulphate. values measured loss experiments (after seven days) some extent (reaching up 98% efficiency). Furthermore, we have shown influence alkyl chain length on larger anion type. obtain realistic model single molecule iron Fe(110) applying Density Functional Theory calculations. We use state-of-the-art computational approach, including meta-GGA strongly-constrained appropriately normed semilocal density functional electronic structure properties both free bounded-to-surface molecules 1-butyl-, 1-hexyl-, 1-octyl-3-methylimizadolium bromide, From calculations extract, HOMO/LUMO gap, hardness, electronegativity, charge transfer electrons from/to molecules-in-question. It supports experimental findings explains group process.