Experimental, quantum chemical and Monte Carlo simulation studies on the corrosion inhibition of some alkyl imidazolium ionic liquids containing tetrafluoroborate anion on mild steel in acidic medium

• Published in: Journal of molecular liquids Vol. 211; pp. 105 - 118
• Main Authors: Sasikumar, Y., Adekunle, A.S., Olasunkanmi, L.O., Bahadur, I., Baskar, R., Kabanda, M.M., Obot, I.B., Ebenso, E.E.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.11.2015
• Subjects: Corrosion inhibition; DFT; Ionic liquids; Mild steel; Monte Carlo simulation; Ionic liquids; Mild steel; DFT; Corrosion inhibition; Monte Carlo simulation
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2015.06.052

The inhibition of mild steel corrosion in 1M HCl solution by some imidazolium-based ionic liquids (ILs), namely 1-ethyl-3-methylimidazolium tetrafluoroborate [EMIM]+[BF4]−, 1-butyl-2,3-dimethylimidazolium tetrafluoroborate [BDMIM]+[BF4]− and 1-decyl-3-methylimidazolium tetrafluoroborate [C10MIM]+[BF4]− was investigated using experimental and theoretical techniques. All the studied ILs showed appreciable inhibition efficiencies. Polarization measurements showed that the studied compounds are mixed-type inhibitors and the results obeyed Langmuir adsorption isotherm. Spectroscopic studies confirmed chemical interactions between mild steel and the ILs. Scanning electron microscopy images revealed that the inhibitors formed protective film on mild steel surface. The results of quantum chemical calculations and Monte Carlo simulations agree with experimental observations. •Inhibition of mild steel corrosion in 1M HCl by some alkyl imidazolium ionic liquids (ILS).•Polarization results showed that the studied ILs are mixed-type inhibitors of mild steel corrosion in 1M HCl.•Quantum chemical calculations and Monte Carlo simulation results are in good agreement with experimental results.