Ouakki, M.Galai, M.Benzekri, Z.Verma, ChandrabhanEch-chihbi, E.Kaya, S.Boukhris, S.2024-10-262024-10-2620210927-77571873-4359https://doi.org/10.1016/j.colsurfa.2020.125810https://hdl.handle.net/20.500.12418/30669Three quinoxaline-based heterocycles namely, 6-methyl-2,3-diphenyl-quinoxaline (Q-CH3), 6-nitro-2,3-diphenylquinoxaline (Q-NO2) and 2,3-diphenylquinoxaline (Q-H) were evaluated as inhibitor for mild steel (MS) in 1 M HCl. Inhibition effectiveness of the Q-H, Q-CH3 and Q-NO2 tested using different computational simulations and experimental methods. Results showed that inhibition effectiveness of Q-H, Q-CH3 and Q-NO2 increases with their concentration. Polarization results showed that Q-H, Q-CH3 and Q-NO2 displayed anodic-type behaviour. Inhibition efficiencies of Q-H, Q-CH3 and Q-NO2 followed the order: 87.6% (Q-NO2) < 90.2% (Q-CH3)< 92.4% (Q-H) for Q-CH3. Presence of both electron withdrawing (-NO2) and donating (-CH3) substituents decrease the inhibition efficiency as compared to the parent compound however in decrease in protection power is more prominent in the presence of -NO2 substituent. Q-H, Q-CH3 and Q-NO2 inhibit corrosion by adsorbing on MS surface and their adsorption mode followed Langmuir adsorption isotherm. Adsorption of Q-H, Q-CH3 and Q-NO2 on metallic surface reinforced with SEM-EDS and UV-visible studies of MS surfaces. Interaction mechanism of QH, Q-CH3 and Q-NO(2 )with MS surface and their mode of adsorption was studies using DFT and MD (MD) simulations, respectively. Negative sign of adsorption energies (E-ads) for Q-H, Q-CH3 and Q-NO2 suggested that they adsorb spontaneously over MS surface.en10.1016/j.colsurfa.2020.125810info:eu-repo/semantics/closedAccessQuinoxaline derivativesCorrosion inhibitioncomputational simulationsAnodic-type inhibitorsLangmuir adsorption isothermArticle6112-s2.0-85095850386Q1WOS:000605568600006Q2