Corrosion protection studies of different alloys in 1 M HCl by benzimidazole derivative: Combined molecular dynamic simulations/DFT

Corrosion prevention of metals like Steel, Aluminum, and Copper is an interesting problem in industries, to solve this problem corrosion inhibitors are one of the most effective applications for metal protection against corrosion in aggressive media. The effect of (2E)-3-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)-1-(2,4,6-trimethylphenyl)prop-2-en- 1-one (KO38) on the protection of steel, aluminum, and copper in 1 M HCl medium was examined using electrochemical polarization tests to assess inhibition efficiency, also scanning electron microscopy (SEM) to analyze the surface of metals. The maximum protection capacity of KO38 by the method of polarization is between 96% and 97% for the three metals exposed in an acid solution containing 10−4M. The organic inhibitors can be classified as mixed-type inhibitors since they inhibited both anodic corrosion and cathodic corrosion. The study of the dynamic simulation (DM) helped to visualize the energies of adsorption of the molecule (KO38) on the interfaces of Iron (110), Aluminum (111), and Copper (111), the calculations of quantum chemistry were analyzed by (DFT) at B-3LYP /6–311 G (d, p). The experimental results are in good agreement with the theoretical studies.