A theoretical study on the inhibition efficiencies of some amino acids as corrosion inhibitors of nickel

Abstract

To clarify the inhibition efficiencies of a total of 12 amino acids for the corrosion of nickel in acidic medium, a density functional theory (DFT) study was carried out using the B3LYP/LANL2DZ method. Quantum chemical descriptors such as the energy of highest occupied molecular orbital (EHOMO), energy of lowest unoccupied molecular orbital (ELUMO), and the energy gap (ΔE) were calculated. Equations were proposed using linear regression analysis to determine the most effective parameter on inhibition efficiency. The theoretically obtained results were found to be consistent with the experimental data reported. © 2010 Elsevier Ltd.