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

Subject Areas : Journal of Physical & Theoretical Chemistry

F. Mollaamin ¹ , M.R Gholami ² , H. Yoosbashizadeh ³ , S.K Sadrnezhad ⁴

1 - Not mentioned
2 - Not-mentioned
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4 - Not-mentioned

Received: 2015-04-24 Accepted : 2015-04-24 Published : 2004-08-01

Keywords:

Abstract :

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

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