Anticorrosion activities of Cysteine on Iron, Aluminium and Copper using Density Functional theory (DFT)

This research employs Density Functional Theory (DFT) to explore the corrosion inhibition properties of the molecule Cysteine (Cy) on Fe(110), Al(110), and Cu(110) surfaces. Through an analysis of the interactions between Cysteine (Cy) and each metal surface, pivotal binding sites and corresponding binding energies were identified. Our investigation highlights the significance of the Fukui Nucleophilic site O5 and Electrophilic site S6 in the inhibition process. The negative binding energy observed reflects system stability, indicative of energy release and a transition to a lower-energy state, commonly seen in atomic and molecular systems. Notably, variations in binding energies across different metal surfaces were observed, with Fe(110) exhibiting the highest binding energy (-52.75), followed by Al(110) (-30.58), and Cu(110) (-26.24). These findings deepen our understanding of corrosion inhibition mechanisms, offering valuable insights for the development of efficient corrosion inhibitors like Cysteine.