AB Initio Studies of Adsorption of Some Organic Inhibitors (Pyridine and Its derivatives) at the Aluminum Surface in hydrochloric acid (HCl).

Document Type : Research Paper


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A quantum chemical study of the corrosion inhibition properties of some organic inhibitor
molecules, pyridine, 2-picoline, 3-picoline, 4-picoline, 2, 4-lutidine at the aluminum surface in
hydrochloric acid (HCl) was carried out. The models of the inhibitors adsorption on the Al-surface
were optimized with the HF and B3LYP level using the 6-31G and LANL2DZ basis sets from
the program package Gaussian 98 (A.7 Public Domain version). Based on the calculated results
the compound was adsorbed on the metal surface mainly in their protonated forms. In the Alsurface
is transferred to the inhibitor and organic inhibitor is adsorbed at the Al-surface in an
inclined state.