Experimental and theoretical investigation of a new triazole derivative for the corrosion inhibition of carbon steel in acid medium

A new triazole derivative, (E)-4-(4-(dimethylamino)benzylideneamino)-5-(pyridin-4-yl)-2H-1,2,4-triazole-3(4H)-thione (DPT), was synthesized and characterized using spectral data. The electrochemical experimental techniques were utilized to evaluate the inhibition efficiency (IE) of DPT for the corrosion of C1018 carbon steel. The studies revealed that, DPT is highly efficient with IE value 90% at 250 ppm. Further, the addition of DPT resulted in the decrease of cathodic as well as anodic current densities which is the indication of mixed-type inhibition. Also, the studies inferred the Langmuir model for DPT-metal adsorption. The surface morphological studies of C1018 carbon steel with and without DPT was investigated using SEM, EDX, and XPS, which indicated the strong adsorption of metal-DPT. Monte-Carlo simulation and Density functional theory approaches had been employed for correlating the structure of DPT and its corrosion inhibition ability. The high IE values of DPT observed in experimental studies were in agreement with the theoretical studies, and hence DPT acts as good inhibitor for the corrosion of C1018 steel.