m Keshavarzi - Department of Chemistry, ShahidBahonar University of Kerman, Kerman-۷۶۱۷۵, Kerman, Iran.
e Jamalizadeh - Department of Chemistry, ShahidBahonar University of Kerman, Kerman-۷۶۱۷۵, Kerman, Iran
a.h Jafari - Department of Materials Science and Metallurgy, ShahidBahonar University of Kerman, Kerman-۷۶۱۸۷,

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−).

Quantum chemical study, corrosion, iron, adsorption