A new schiff base derivative as an effective corrosion inhibitor for mild steel in acidic media: Experimental and computer simulations studies

The inhibition effect and adsorption behavior of 4-((2,3-dichlorobenzylidene) amino)-3-methyl-1H-1, 2, 4-triazole-5(4H)-thione, noted CBAT on mild steel (MS) in 1 M hydrochloric acid solution were studied by weight loss, potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS). Density Functional Theory (DFT) calculations and Molecular dynamic (MD) simulations are applied to further explain the anti-corrosion mechanism. The potentiodynamic polarization measurement illustrates the mixed type behavior of CBAT. The inhibitor can be adsorbed onto surface by both physical and chemical means obeys Langmuir. SEM micrographs revealed the presence of an adsorbed protective film on the MS surface. DFT calculations are made to correlate the efficiency of inhibitor molecule with their intrinsic molecular parameters. Further insights into the inhibition mechanism of studied Schiff base were obtained by MD simulations. The theoretical results were in agreement with the experimental data reported.