Electrochemical investigation and modeling of corrosion inhibition of aluminum in molar nitric acid using some sulphur-containing amines

Chemical and electrochemical measurements incorporated with quantum chemical calculations and molecular dynamics simulations were used to study the corrosion inhibition characteristics of some thiosemicarbazone derivatives on the inhibition of aluminum corrosion in 1.0 M HNO₃. Polarization curves demonstrated that the thiosemicarbazone derivatives were of mixed-type inhibitors. EIS plots indicated that the addition of thiosemicarbazone derivatives increases the charge-transfer resistance of the corrosion process, and hence the inhibition performance. The molecular dynamics simulation results show that the three thiosemicarbazone derivatives can adsorb on the A₂O₃ (1 1 1) surface through the sulphur and nitrogen atoms as well as π-electrons in the pyridyl structure.