Electrochemical, surface morphological and computational evaluation on carbohydrazide Schiff bases as corrosion inhibitor for mild steel in acidic medium

Anticorrosion and adsorption behaviour of synthesized carbohydrazide Schiff bases, namely (Z)-N′-(4-hydroxy-3-methoxybenzylidene)-6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carbohydrazide(MBTC) and (Z)-N′-(3,4-dichlorobenzylidene)-6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carbohydrazide (CBTC) was examined for mild steel (MS) in 15% HCl medium. The corrosion inhibition study was performed by using gravimetric, thermodynamic, electrochemical and theoretical studies including density functional theory (DFT), molecular dynamic simulation (MDS) and Monte Carlo simulations (MCS). The outcomes in terms of corrosion inhibition efficiency using electrochemical impedance spectroscopy (EIS) method at 303 K and 150 ppm concentration were 96.75% for MBTC and 95.14% for CBTC. Both inhibitors adsorbed on the MS surface through physical as well as chemical adsorption and followed the Langmuir isotherm. The mixed-type nature of both inhibitors was identified by polarization results. Surface analysis was done using FESEM, EDX, AFM and XPS studies and results showed that a protective layer of inhibitor molecules was developed over the surface of MS. The results of DFT, MCS and MDS are in accordance with experimental results obtained by weight loss and electrochemical methods.