پديدآورندگان :
Keshavarzi M. m.keshavarz1388@gmail.com Department of Chemistry, ShahidBahonar University of Kerman, Kerman-76175, Kerman, Iran. E-mail , Jamalizadeh E. jamalizadeh@uk.ac.ir Department of Chemistry, ShahidBahonar University of Kerman, Kerman-76175, Kerman, Iran. , Jafari A.H. Department of Materials Science and Metallurgy, ShahidBahonar University of Kerman, Kerman
كليدواژه :
Quantum chemical study , corrosion , iron , adsorption
چكيده فارسي :
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−).
