To evaluate an ionic liquid for anticorrosive impact on iron–carbon steel: synthesis, computational and experimental mechanism

摘要: An ionic liquid (IL) comprising imidazolium moiety, specified as 3-(2,5-difluorobenzyl)-1-methyl-1H-imidazol-3-ium bromide [DFBMIm]Br is synthesized and applied, herein, for corrosion mitigation of iron–carbon (Fe–C) steel or mild in 0.5 M H2SO4 matrix. The studies were conducted after characterization the IL with NMR IR spectroscopy, potentiodynamic polarization techniques impedance spectroscopy procuring nature control, supplemented by SEM, X-ray (EDX) AFM getting knowledge about surface changes. Besides, DFTs, MD, adsorption kinetics thermodynamical investigations deep insights mechanisms computed. shows good protection (with 99.39% efficiency through polarisation 99.49% using EIS method), each percent inhibition at 0.01 M 298 K. Theoretical parameters Jaguar—quantum mechanical engine DFT its comparison Gaussian 09 program are also presented. Moreover, interactions over metal substrate Schrodinger–MS Suite MD findings corroborated estimable mechanism. Importantly, electrical double layer-based model presented, specifically to support practical observations appreciable efficiency.