Anti-Corrosive Properties of (1-benzyl-1H-1,2,3-triazol-4-yl) Methanol on Mild Steel Corrosion in Hydrochloric Acid Solution: Experimental and Theoretical Evidences

The corrosion inhibitory effect of (1-benzyl-1H-1,2,3-triazol-4-yl) methanol (BTM) for mild steel in 1 M HCl at (298–328 K) was studied using electrochemical impedance spectroscopy (EIS), Tafel polarization curves and weight loss measurements. Polarization measurements revealed the mixed type inhibitor character. The inhibiting action of this molecule is discussed in terms of blocking the electrode surface by the adsorption of inhibitor molecules obeying Langmuir isotherm. Quantum chemical calculations using the Density Functional Theory (DFT) were performed to determine the relationship between molecular structure and its inhibition efficiency. Monte Carlo simulations were also applied to search for the most stable configuration and adsorption energies for the interaction of the inhibitor with Fe surface. The theoretical data obtained are, in most cases, in agreement with experimental results.