Assessment of anti-corrosion behavior of three triazolyl Schiff bases in 3.5 wt% NaCl Solution: Experimental and theoretical approaches

Three triazole Schiff bases [1-(4-Methylphenyl)-N-(1,2,4-triazol-4-yl)methanimine (A1), 4-(1,2,4-triazol-4-yliminomethyl)phenol (A2) and 1-(4-chlorophenyl)-N-(1,2,4-triazol-4-yl)methanimine (A3)] were synthesized in this work. Self-assembled monolayer films (SAMs) were prepared on copper (Cu) surfaces using the compounds mentioned above respectively. The characterization methods such as contact angle (CA), scanning electron microscopy (SEM) and electrochemical measurement were applied to evaluate the inhibition behaviors of the three Schiff bases in 3.5 wt% NaCl solution on coppers. Electrochemical tests proved their prominent corrosion inhibition performances of the three Schiff bases. Adsorption behaviors of the three Schiff bases on the copper surfaces obeyed Langmuir isotherm adsorption model. Quantum chemical calculation and molecular dynamics simulation (MD) further confirmed the relationship between corrosion inhibition performance and molecular structure.