Molecular dynamic and quantum chemical calculations for phthalazine derivatives as corrosion inhibitors of mild steel in 1 M HCl

作者：Musa Ahmed Y^*; Jalgham Ramzi T T; Mohamad Abu Bakar

来源：Corrosion Science, 2012, 56: 176-183.

DOI：10.1016/j.corsci.2011.12.005

• Mild steel
• Modeling studies
• Acid inhibition

The abilities of phthalazine derivatives, including phthalazine (PT), phthalazone (PTO) and phthalhydrazide (PTD), to inhibit the corrosion of mild steel in 1 M HCl at 30 degrees C were studied using electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization measurements. Theoretical calculations were performed to investigate the electronic structures of the PT derivatives. Our results showed that the inhibition efficiencies of these derivatives improved with increases in concentration. The data also showed that PTD < PT < PTO in terms of the inhibiting efficiency. Theoretical calculations also revealed that PTO is expected to be the best inhibitor among the studied phthalazine derivatives.

• 出版日期2012-3