Iron Corrosion in NaOH, NaCl Solutions: an Interaction Study

In this research, the density functional theory (DFT) was employed to investigate interactions between metallic atoms and solution ions at metal-solution interface using cluster model. Calculations indicate that the higher interaction energy between ions and metallic cluster accurately predicts intensified corrosion reaction as chloride ion (Cl−) adsorb on the iron surface stronger than hydroxide ion (OH−).

کلیدواژه ها:

Quantum chemical study ، corrosion ، iron ، adsorption