Hartree-Fock Optimized inhibitors for Aluminium surface expose to HCl medium

A hartree-Fock study of the corrosion inhibition properties of pyridine and its derivatives on the aluminium electrode surface in hydrochloric acid was carried out. The models of the inhibitors adsorption on the Al-surface were optimized with the HF method. The obtained minimum energies were used to compare the inhibition behavior of these molecules for the corrosion of Aluminium. The Aluminium surface Al(1) was consider dos adsorption site, the process for which quantum chemical calculations was carried out consist of adsorption of molecule on this site. For these molecules, the adsorption modes vertical adsorption (V) through nitrogen Atom) were applied. Comparison of the theoretical and previous experimental resu its shows a reasonably good correlation which, in turn, supports the reliability of the method employed here.