Theoretical Study of 3-Amino-1,2,4-Triazole and Its Protonated Analogue as Corrosion Inhibitors

Quantum chemical calculations were performed on 3-Amino-1,2,4-Triazole (ATA) which may be used as a corrosion inhibitor for austenitic stainless steel. The quantum chemical properties of ATA that are most relevant to its potential action as a corrosion inhibitor have been calculated in the gas phase and in solution for comparison purposes. Calculations were carried out to study the adsorption of the protonated forms of ATA on metal surfaces. The molecular properties of the protonated ATA species were compared to those of neutral ATA to determine the preferred species that bind to the metal surface.