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Vol. 25 No. 6 (2013): Vol 25 Issue 6

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Corrosion Inhibition Mechanism of Pyridine on Iron and Its Alloys Using DFT

https://doi.org/10.14233/ajchem.2013.13548
V.H. Hoang
Faculty of Chemistry, Hanoi National University of Education, Hanoi, Vietnam
T.D. Nguyen
Faculty of Chemistry, Hanoi National University of Education, Hanoi, Vietnam
N.H. Nguyen
Centre for Computational Science, Hanoi National University of Education, Hanoi, Vietnam

Corresponding Author(s) : V.H. Hoang

hunghv@hnue.edu.vn; hung.hoang@s2002.tu-chemnitz.de

Asian Journal of Chemistry, Vol. 25 No. 6 (2013): Vol 25 Issue 6

Abstract

DFT method has been used to interpret the corrosion inhibition mechanism of pyridine on iron surfaces. The analysis of partial density of states and Fukui function revealed that pyridine molecules are adsorbed on iron surfaces to form a protective layer and increase ionization energy of surface iron atoms. The electron shift from surface iron atoms to pyridine molecules increases interaction between H+ and N atom in pyridine molecules, but reduces the attack of H+ species to iron surface.

Keywords

Pyridine DFT Corrosion inhibition
Hoang, V., Nguyen, T., & Nguyen, N. (2013). Corrosion Inhibition Mechanism of Pyridine on Iron and Its Alloys Using DFT. Asian Journal of Chemistry, 25(6), 3117–3120. https://doi.org/10.14233/ajchem.2013.13548
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