Electrochemical, quantum chemical, and molecular dynamics studies on the interaction of 4-amino-4H,3,5-di(methoxy)-1,2,4-triazole (ATD), BATD, and DBATD on copper metal in 1N H_2SO_4

摘要

The interaction of 4-amino-4H,3,5-di(methoxy)-1,2,4-triazole (ATD), (4-(benzylideneamino)-4H-1,2,4-triazole-3,5-diyl) dimethanol (BATD), and (4-(4-(dimethylamino) benzylideneamino))-4H-1,2,4-triazole-3,5-diyl) dimethanol (DBATD) on copper in 1N sulfuric acid was investigated by potentiodynamic polarization (Tafel), ac impedance (EIS), molecular dynamic (MD) studies, and quantum chemical calculations at 300 K. Polarization studies clearly showed that ATD, BATD, and DBATD act as mixed type inhibitors. As the electron density around the inhibitor molecule increases due to substitution, the inhibition efficiency also increases correspondingly. Quantum chemical approach was used to calculate some electronic properties of these molecules to ascertain the correlation between inhibitive effect and molecular structure. Both the experimental and theoretical studies agree well in this regard and confirm that DBATD is having a better interaction with the metal surface in 1N sulfuric acid than BATD and ATD. The adsorption behaviors of these molecules on the copper surface have been studied using MDs method and density functional theory.