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ISRN Physical Chemistry
Volume 2013 (2013), Article ID 175910, 9 pages
Density Functional Theory of Mild Steel Corrosion in Acidic Media Using Dyes as Inhibitor: Adsorption onto Fe(110) from Gas Phase
Material Science Research Laboratory, Department of Chemistry, Abubakar Tafawa Balewa University Bauchi, PMB 0248, Bauchi, Nigeria
Received 15 January 2013; Accepted 13 March 2013
Academic Editors: T. Bligaard, J. G. Han, and B.-T. Liu
Copyright © 2013 R. S. Oguike et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
- A. D. Becke, “Density-functional exchange-energy approximation with correct asymptotic behavior,” Physical Review A, vol. 38, pp. 3098–3100, 1988.
- I. B. Obot and N. O. Obi-Egbedi, “Theoretical study of benzimidazole and its derivatives and their potential activity as corrosion inhibitors,” Corrosion Science, vol. 52, no. 2, pp. 657–660, 2010.
- M. Şahin, G. Gece, F. Karcı, and S. Bilgic, “Experimental and theoretical study of the effect of some heterocyclic compounds on the corrosion of low carbon steel in 3.5% NaCl medium,” Journal of Applied Electrochemistry, vol. 38, no. 6, pp. 809–815, 2008.
- D. X. Wang and H. M. Xiao, “Quantum chemical calculation on chemical adsorption energy of imidazolines and Fe atom,” Journal of Molecular Science, vol. 16, pp. 102–105, 2000.
- E. E. Oguzie, C. K. Enenebeaku, C. O. Akalezi, S. C. Okoro, A. A. Ayuk, and E. N. Ejike, “Adsorption and corrosion-inhibiting effect of Dacryodis edulis extract on low-carbon-steel corrosion in acidic media,” Journal of Colloid and Interface Science, vol. 349, no. 1, pp. 283–292, 2010.
- E. Jamalizadeh, S. M. A. Hosseini, and A. H. Jafari, “Quantum chemical studies on corrosion inhibition of some lactones on mild steel in acid media,” Corrosion Science, vol. 51, no. 6, pp. 1428–1435, 2009.
- M. Karelson, V. S. Lobanov, and A. R. Katritzky, “Quantum-chemical descriptors in QSAR/QSPR studies,” Chemical Reviews, vol. 96, no. 3, pp. 1027–1043, 1996.
- M. A. Amin, K. F. Khaled, Q. Mohsen, and H. A. Arida, “A study of the inhibition of iron corrosion in HCl solutions by some amino acids,” Corrosion Science, vol. 52, pp. 1684–1695, 2010.
- G. Gece, S. Bilgic, and O. Turksen, “Quantum chemical studies of some amino acids on the corrosion of cobalt in sulfuric acid solution,” Materials and Corrosion, vol. 61, no. 2, pp. 141–146, 2010.
- C. Gruber and V. Buss, “Quantum-mechanically calculated properties for the development of quantitative structure-activity relationships (QSAR'S). pKA-values of phenols and aromatic and aliphatic carboxylic acids,” Chemosphere, vol. 19, no. 10-11, pp. 1595–1609, 1989.
- J. Fu, S. Li, Y. Wang, L. Cao, and L. Lu, “Computational and electrochemical studies of some amino acid compounds as corrosion inhibitors for mild steel in hydrochloric acid solution,” Journal of Materials Science, vol. 45, pp. 6255–6265, 2010.
- J. Fang and J. Li, “Quantum chemistry study on the relationship between molecular structure and corrosion inhibition efficiency of amides,” Journal of Molecular Structure: THEOCHEM, vol. 593, pp. 179–185, 2002.
- R. M. Issa, M. K. Awad, and F. M. Atlam, “Quantum chemical studies on the inhibition of corrosion of copper surface by substituted uracils,” Applied Surface Science, vol. 255, no. 5, part 1, pp. 2433–2441, 2008.
- A. Yurt, G. Bereket, and C. Ogretir, “Quantum chemical studies on inhibition effect of amino acids and hydroxy carboxylic acids on pitting corrosion of aluminium alloy 7075 in NaCl solution,” Journal of Molecular Structure: THEOCHEM, vol. 725, no. 1–3, pp. 215–221, 2005.
- G. Gece, “The use of quantum chemical methods in corrosion inhibitor studies,” Corrosion Science, vol. 50, no. 11, pp. 2981–2992, 2008.
- G. Zhang and C. B. Musgrave, “Comparison of DFT methods for molecular orbital eigenvalue calculations,” Journal of Physical Chemistry A, vol. 111, no. 8, pp. 1554–1561, 2007.
- G. Bereket, E. Hur, and C. Ogretir, “Quantum chemical studies on some imidazole derivatives as corrosion inhibitors for iron in acidic medium,” Journal of Molecular Structure: THEOCHEM, vol. 578, pp. 79–88, 2002.
- J. Vosta and J. Eliasek, “Study on corrosion inhibition from aspect of quantum chemistry,” Corrosion Science, vol. 11, pp. 223–229, 1971.
- E. E. Oguzie, Y. Li, S. G. Wang, and F. Wanga, “Understanding corrosion inhibition mechanisms-experimental and theoretical approach,” RSC Advances, vol. 1, pp. 866–873, 2011.
- S. Xia, M. Qiu, L. Yu, F. Liu, and H. Zhao, “Molecular dynamics and density functional theory study on relationship between structure of imidazoline derivatives and inhibition performance,” Corrosion Science, vol. 50, no. 7, pp. 2021–2029, 2008.
- F. Kandemirli and S. Sagdinc, “Theoretical study of corrosion inhibition of amides and thiosemicarbazones,” Corrosion Science, vol. 49, no. 5, pp. 2118–2130, 2007.
- C. D. Taylor, R. G. Kelly, and M. Neurock, “A first-principles analysis of the chemisorption of hydroxide on copper under electrochemical conditions: a probe of the electronic interactions that control chemisorption at the electrochemical interface,” Journal of Electroanalytical Chemistry, vol. 607, no. 1-2, pp. 167–174, 2007.
- D. Wanga, S. Lia, Y. Yinga, M. Wanga, H. Xiaob, and Z. Che, “Theoretical and experimental studies of structure and inhibition efficiency of imidazoline derivatives,” Corrosion Science, vol. 41, no. 10, pp. 1911–1919, 1999.
- J. Bartley, N. Huynh, S. E. Bottle, H. Flitt, T. Notoya, and D. P. Schweinsberg, “Computer simulation of the corrosion inhibition of copper in acidic solution by alkyl esters of 5-carboxybenzotriazole,” Corrosion Science, vol. 45, no. 1, pp. 81–96, 2003.
- E. E. Oguzie, S. G. Wang, Y. Li, and F. H. Wang, “Influence of iron microstructure on corrosion inhibitor performance in acidic media,” Journal of Physical Chemistry C, vol. 113, no. 19, pp. 8420–8429, 2009.
- L. M. Rodríguez-Valdez, A. Martínez-Villafañe, and D. Glossman-Mitnik, “Computational simulation of the molecular structure and properties of heterocyclic organic compounds with possible corrosion inhibition properties,” Journal of Molecular Structure: THEOCHEM, vol. 713, no. 1–3, pp. 65–70, 2005.
- A. Lesar and I. Milošev, “Density functional study of the corrosion inhibition properties of 1,2,4-triazole and its amino derivatives,” Chemical Physics Letters, vol. 483, no. 4–6, pp. 198–203, 2009.
- E. E. Oguzie, C. Unaegbu, C. N. Ogukwe, B. N. Okolue, and A. I. Onuchukwu, “Inhibition of mild steel corrosion in sulphuric acid using indigo dye and synergistic halide additives,” Materials Chemistry and Physics, vol. 84, no. 2-3, pp. 363–368, 2004.
- E. E. Oguzie, “Corrosion inhibition of mild steel in hydrochloric acid solution by methylene blue dye,” Materials Letters, vol. 59, no. 8-9, pp. 1076–1079, 2005.
- W. Yang and R. Parr, “Hardness, softness, and the fukui function in the electronic theory of metals and catalysis,” Proceedings of the National Academy of Sciences of the United States of America, vol. 82, pp. 6723–6726, 1985.
- E. E. Oguzie, G. N. Onuoha, and A. I. Onuchukwu, “Inhibitory mechanism of mild steel corrosion in 2 M sulphuric acid solution by methylene blue dye,” Materials Chemistry and Physics, vol. 89, no. 2-3, pp. 305–311, 2005.
- E. E. Oguzie, V. O. Njoku, C. K. Enenebeaku, C. O. Akalezi, and C. Obi, “Effect of hexamethylpararosaniline chloride (crystal violet) on mild steel corrosion in acidic media,” Corrosion Science, vol. 50, no. 12, pp. 3480–3486, 2008.