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., ...Daha Fazla

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

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 289
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1016/j.mseb.2022.116232
  • Dergi Adı: Materials Science and Engineering B: Solid-State Materials for Advanced Technology
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, INSPEC, Metadex, Civil Engineering Abstracts
  • Anahtar Kelimeler: Corrosion inhibition, Electrochemical techniques, ILs, Imidazolium, MD simulations
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

© 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.