Electrochemical and theoretical (DFT, MC, MD) evaluation of a new compound based on mercaptobenzimidazole against corrosion of Cu–30Ni in a 3% NaCl solution

• M. Errili¹, A. Al Maofari², K. Tassaoui¹, M. Damej¹, Z. Lakbaibi³, A. Et-Tahir⁴, S. El Hajjaji⁵ and M. Benmessaoud¹

¹ Energy, Materials and Sustainable Development Team, Higher School of Technology Salé, CERNE2D, Mohammed V University in Rabat 8007, Morocco
² Laboratory of Analytical/Physical Chemistry, Department of Chemistry, Faculty of Sciences, Sa’adah University, Yemen
³ Laboratory of Molecular Chemistry, Materials and Environment, Department of Chemistry, Multidisciplinary Faculty, Mohamed first University, BP 300 Selouane 62700, Nador, Morocco
⁴ Materials, Energy, Acoustics Team, Ecole Supérieure de Technologie de Salé, University Mohammed V in Rabat, Rabat, 6203, Morocco
⁵ Laboratory of Spectroscopy, Molecular Modeling, Materials, Nanomaterials, Water and Environment, CERNE2D, Faculty of Sciences, Mohammed V University in Rabat, Morocco

Abstract: It has been investigated how Cu–30Ni behaves electrochemically in 3% NaCl solution both with and without the addition of bis-Mercaptobenzimidazole (bis-MBI). It has been possible to examine the inhibitory behavior of bis-MBI using electrochemical techniques. A quantum theoretical investigation that included calculations for the density functional theory (DFT), natural bond orbitals (NBO), electrostatic potential surface (EPS) analysis, dynamic molecular (DM), and radial distribution function (RDF) simulations was used to look at the adsorption mechanism. Utilizing examinations with an energy dispersive X-Ray analyzer (EDX) and a scanning electron microscope (SEM), the alloy surface in the absence and presence of bis-MBI was also evaluated. Results generally indicated that Bis-MBI is a mixed-type inhibitor, as shown by the examination of polarization curves. According to the electrochemical impedance measurements, the effectiveness of the inhibition rises with both the concentration and duration of solution. The findings demonstrated that at 1 mM of inhibitor, the inhibitory efficiency reached 97.65%. The inhibitor adheres to the Cu–30Ni alloy surface according to the Langmuir adsorption model. The inhibitory process is caused by a corrosion-protective coating, according to SEM/EDX data. The computational investigation was conducted to determine the variables most closely related to the tested compound’s anti-corrosive characteristics.

Keywords: corrosion, inhibition, Cu–30Ni, bis-MBI, quantum chemical, calculation, molecular dynamics

Int. J. Corros. Scale Inhib., 2023, 12, no. 2, 458-476
doi: 10.17675/2305-6894-2023-12-2-5

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