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

Abstract

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