Damej, M.Kaya, S.EL Ibrahimi, B.Lee, H-S.Molhi, A.Serdaroglu, G.Benmessaoud, M.2024-10-262024-10-2620212468-0230https://doi.org/10.1016/j.surfin.2021.101095https://hdl.handle.net/20.500.12418/30538Mercaptobenzimidazoles are an important class of biologically active compounds and one of the most frequently encountered heterocycles in industrial and medicinal chemistry. Herein, bis-mercaptobenzimidazole (bis-MBI) has been synthesized and characterized, in the aim to investigate and compare its corrosion inhibition performance with mercaptobenzimidazole (MBI) for carbon steel (CS) in 1.0 M HCl. Investigations were carried out by combining electrochemical and surface characterization techniques with computational calculations. Experimental results revealed that tested molecules have good inhibition effects against CS corrosion with bis-MBI showing the highest inhibition efficiency (92% at 1 mM). Potentiodynamic polarization measurements displayed that both inhibitors showed high cathodic effects, adsorbed on steel surface through physical and chemical interactions following a Langmuir isotherm model. Natural bond orbitals (NBO) analysis was conducted to evaluate donor-acceptor (D-A) interactions and nature of bonding in tested molecules. In addition, the adsorption of inhibitors' molecules on steel surface was simulated by molecular dynamics (MD) in a simulation cell that includes all corrosive species. Results from this work showed that bis-mercaptobenzimidazole can be used as effective corrosion inhibitor for carbon steel.en10.1016/j.surfin.2021.101095info:eu-repo/semantics/closedAccessCorrosion inhibitionMercaptobenzimidazoleNboCarbon steelMolecular dynamicsArticle242-s2.0-85103661042Q1WOS:000663429400007Q1