A detailed electronic-scale DFT modeling/MD simulation, electrochemical and surface morphological explorations of imidazolium-based ionic liquids as sustainable and non-toxic corrosion inhibitors for mild steel in 1 M HCl

EL Hajjaji F., Ech-chihbi E., Salim R., Titi A., Messali M., El Ibrahimi B., ...More

Materials Science and Engineering B: Solid-State Materials for Advanced Technology, vol.289, 2023 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 289
  • Publication Date: 2023
  • Doi Number: 10.1016/j.mseb.2022.116232
  • Journal Name: Materials Science and Engineering B: Solid-State Materials for Advanced Technology
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, INSPEC, Metadex, Civil Engineering Abstracts
  • Keywords: Corrosion inhibition, Electrochemical techniques, ILs, Imidazolium, MD simulations
  • Sivas Cumhuriyet University Affiliated: Yes

Abstract

© 2022Three new eco-friendly imidazolium-based ionic liquid derivatives with different chain lengths: [Eth-IM+, Br-], [Met-IM+, Br-] and [Prop-IM+, Br-] on mild steel in 1 M HCl was investigated. Electrochemical Impedance Spectroscopy, Potentiodynamic polarization techniques were used as experimental studies. Theoretical calculations using DFT (Density Functional Theory) and molecular dynamics (MD) simulations were performed to demonstrate the reactivity behavior and the reactive sites of three molecules. The results revealed that these synthesized ionic liquids exhibited good corrosion inhibiting property >90 %. Electrochemical measurements showed that these organic compounds are mixed-type inhibitors. SEM and EDX examinations proved the formation of a protective layer of adsorbed inhibitors at the steel surface. The computational findings are in good agreement with inductive effects of methyl, Ethyl and Propyl functional groups.