Experimental and theoretical investigation of the adsorption behaviour of new triazole derivatives as inhibitors for mild steel corrosion in acid media

Abstract

Three triazole derivatives (4-chloro-acetophenone-O-1′-(1′,3′,4′-triazolyl)-metheneoxime (CATM), 4-methoxyl-acetophenone-O-1′-(1′,3′,4′-triazolyl)-metheneoxime (MATM) and 4-fluoro-acetophenone-O-1′-(1′,3′,4′-triazolyl)-metheneoxime (FATM)) have been synthesized as new inhibitors for the corrosion of mild steel in acid media. The inhibition efficiencies of these inhibitors were evaluated by means of weight loss and electrochemical techniques such as electrochemical impedance spectroscopy (EIS) and polarization curves. Then the surface morphology was studied by scanning electron microscopy (SEM). The adsorption of triazole derivatives is found to obey Langmuir adsorption isotherm, and the thermodynamic parameters were determined and discussed. The relationship between molecular structure of these compounds and their inhibition efficiency has been investigated by ab initio quantum chemical calculations. The electronic properties such as the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) energy levels, energy gap (LUMO–HOMO), dipole moment and molecular orbital densities were computed.