سال انتشار: ۱۳۸۶
محل انتشار: هشتمین سمینار ملی مهندسی سطح و عملیات حرارتی
تعداد صفحات: ۴
A.H Jafari – Materials Engineering and Metallurgy, Shahid Bahonar University of Kerman, Kerman 76175, Iran
E Jamalizadeh – Department of Chemistry, Shahid Bahonar University of Kerman, Kerman 76175, Iran
S.M.A Hosseini – Department of Chemistry, Shahid Bahonar University of Kerman, Kerman 76175, Iran
The interaction energies of 3-methyl pyridine (A) and 4-methy pyridine (B) on the iron surface were determined via Hartree-Fock calculation. The obtained energies were used to compare the inhibition behavior of these molecules for iron corrosion in hydrochloric acid solution. The iron surface Fe(1) were considered as adsorption site, the process for which quantum chemical calculations was carried out consists of adsorption of molecule on this site. Also for these molecule, two adsorption modes (planar adsorption (p) via pyridine ring and vertical adsorption (V) through nitrogen atom) were applied. Comparison of the theoretical and previous experimental results shows a reasonably good correlation which, in turn, supports the reliability of the method employed here.