Experimental, theoretical and MC simulation investigations of the inhibitory efficiency of novel non-toxic pyridazine derivatives inhibition on carbon steel in 1 M HCl solution

The anticorrosive activity of two novel synthesized nontoxic, effective and affordable pyridazine-based compounds, namely PZ-H and PZ-O-CH3, for MS in 1 M HCl acidic medium, was implemented using DFT quantum chemistry and Monte Carlo simulation. The results achieved were subsequently confirmed by electrochemical methods and UV-visible spectroscopic analysis, SEM/EDX surface analysis was also used as support tool. The impedance results revealed that the charge transfer resistance increased progressively with concentration, and the polarization plots showed that the molecules exhibited mixed-type behavior with a fit to the Langmuir adsorption model. The alteration of the surface morphology of both structures compared to the blank solution confirmed the protective ability of the studied compounds. The maximum inhibition was found to be 92 % for the compound PZ-H and 95 % for the compound PZ-O-CH3 at a concentration of 1 x 10(-3) M at 298 K temperature. Both compounds show the particularity to keep a good stability of the inhibitory efficiency even with increasing temperature and immersion time. The theoretical findings are in good accordance with the experimental data.

Automated summary

The anticorrosive activity of two novel synthesized pyridazine-based compounds, PZ-H and PZ-O-CH3, was studied in 1 M HCl acidic medium using DFT quantum chemistry and Monte Carlo simulation. The experimental results were confirmed by electrochemical methods and UV-visible spectroscopic analysis, and SEM/EDX surface analysis was also used. The compounds exhibited good inhibitory efficiency against corrosion, with a maximum inhibition of 92% for PZ-H and 95% for PZ-O-CH3 at a concentration of 1 x 10(-3) M and 298 K temperature. The compounds showed stable inhibitory efficiency even with increasing temperature and immersion time.