Computational Simulation of the Adsorption Behavior of Benzimidazolone Derivatives as Inhibitors for Ordinary Steel Corrosion in HCl 1M

Authors

1 Laboratory of Polymer Physics and Critical Phenomena, Department of Physics, Faculty of Sciences Ben M'Sik, Hassan II University, Casablanca, Morocco

2 ESCTM (PCMVC Laboratory), Faculty of Sciences, Ibn Tofail University, P.O. Box 133, Kenitra 14000, Morocco

3 Laboratory of Separation Processes, Faculty of Sciences, IbnTofail University, P.O. Box 133, 14000, Kenitra, Morocco

4 Laboratory of Materials, Nanotechnology and Environment, Faculty of Sciences, Mohammed V University, Av. Ibn Battouta, P.O. Box 1014, Agdal-Rabat, Morocco

5 Laboratory of Optoelectronic, Physical Chemistry of Materials and Environment, Department of Physics, Faculty of Sciences, Ibn Tofail University, PB. 133, 1400, Kenitra, Morocco

6 Laboratory of Agro-Resources, Polymers and Process Engineering, Faculty of Sciences, Ibn Tofail University, PO Box 133, 14000, Kenitra, Morocco

7 Department of Chemistry and Earth Sciences, PO Box 2713, Qatar University, Doha, Qatar

8 Laboratoire de Catalyse et de Corrosion des Matériaux (LCCM), Faculté des Sciences, Université ChouaibDoukkali, B.P. 20, M-24000 El Jadida, Morocco

Abstract

The adsorption behavior of Benzimidazol-2-one (Bz), 5-Methylbenzimidazol-2-one(CH3Bz) and 5-Chlorobenzimidazol-2-one (ClBz) as inhibitors for mild steel corrosion in HCl 1M have been studied computationally using density functional theory (DFT) calculations with the hybrid B3LYP functional. The calculations were focused on the protonated forms of the molecules under study, seeing that these classes of inhibitors can easily be protonated in acidic medium. The most preferred protonation centers were determined proton affinity (PA). Fukui indices have been computed to evaluate the nucleophilic and electrophilic sites of atoms in the molecule. The interaction of the inhibitors with the iron surface was studied by calculating the combined energy (Ecom) and the free energy of adsorption ( ΔG°ads ). Observable correlation was found between experimental corrosion inhibition efficiency and the theoretical data. The molecular dynamics (MD) and Monte Carlo (MC) simulations used show that all investigated Benzimidazol inhibitors are positioned parallel to the metal surface reflecting the coverage of a large portion of the steel surface.

Keywords

References

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Analytical and Bioanalytical Electrochemistry
Volume 12, Issue 5
May 2020
Pages 580-606

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History

  • Receive Date: 04 February 2020
  • Revise Date: 16 May 2020
  • Accept Date: 18 May 2020

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