Inhibition of Copper Corrosion in 1 M Nitric Acid - Electro Analytical and Theoretical Study with (E)-(4-(4-Methoxybenzylideneamino)-4H-1, 2, 4-Triazole-3, 5diyl) Dimethanol (MBATD)

The inhibition of copper corrosion in 1 M HNO3 by (E)-(4-(4methoxybenzylideneamino)- 4H-1, 2, 4-triazole-3, 5-diyl) dimethanol (MBATD) was investigated by polarization, ac impedance, adsorption studies, quantum chemical calculations, molecular dynamics methods and surface morphological studies. Polarization studies showed that MBATD acts as a mixed type inhibitor. Adsorption followed the Langmuir isotherm with negative value of free energy. Various thermodynamic and kinetic parameters were calculated to understand the energy changes associated during the inhibition process. The correlation between inhibitive effect and molecular structure is ascertained by quantum chemical calculations using density functional theory and Fukui functions. The molecular dynamics method has also been used to simulate the adsorption of inhibitor molecule on the metal surface.