Electrochemical and quantum mechanical investigation of various small molecule organic compounds as corrosion inhibitors in mild steel.

The corrosion inhibition property of selected small organic compounds was investigated using electrochemical measurements, including potentiodynamic polarization (PDP), linear polarization resistance (LPR), electrochemical impedance spectroscopy (EIS), and density functional theory (DFT) calculations. The inhibition efficiency ( %) of the inhibitor on mild steel (MS) in 1 M HCl was then determined. Results show that the presence of the inhibitors resulted in decreased corrosion current density ( ) values and increased polarization resistance ( ). Furthermore, the use of higher concentrations of inhibitors led to an increased inhibition efficiency. Tafel slopes and shifts in the values suggested that the inhibitors tested are mixed-type inhibitors that form a protective layer on the surface of the substrate. Of the organic compound inhibitors tested, the inhibitor 4-ethylpyridine (EP) exhibited the highest values and inhibition efficiency values from the PDP, LPR, and EIS analyses, respectively. DFT calculations showed negative adsorption energies and confirmed the chemisorption of the inhibitors allowing for the formation of a hydrophobic protective film against corrosion and correlations between the quantum chemical values and electrochemical data were demonstrated. The results show the influence of the presence of electronegative O, S, and N atoms, as well as the role of aromatic rings in the promotion of surface protection by preventing aggressive ionic species from binding onto MS.