On the nature of inhibition performance of imidazole on iron surface

Corrosion Science

Volumn 57, Issue , 2012, Pages 254-259

  Mendes, Juliana O ^a   Da Silva, Edilson C ^a   Rocha, Alexandre B ^a  

^a FEDERAL UNIVERSITY OF RIO DE JANEIRO   (Brazil)

Author keywords

A. Iron; B. Modelling studies; C. Passive films

Indexed keywords

ADSORPTION ENERGIES; ADSORPTION OF WATER; COOPERATIVE EFFECTS; FILM FORMATIONS; INHIBITOR MOLECULES; INTERMOLECULAR BONDS; IRON SURFACE; MODELLING STUDIES; PASSIVE FILMS; PERIODIC BOUNDARY CONDITIONS; QUANTUM-MECHANICAL CALCULATION; THERMODYNAMIC EXPLANATION;

ADSORPTION;

SURFACE PROPERTIES;

EID: 84857041656     PISSN: 0010938X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.corsci.2011.12.011     Document Type: Article

References (35)

1. Zhang Z., Chen S., Li Y., Wang L. A study of the inhibition of iron corrosion by imidazole and its derivatives self-assembled films. Corros. Sci. 2009, 51:291-300.
2. Bhargava G., Ramanarayanan T.A., Bernasek S.L. Imidazole-Fe interaction in an aqueous chloride medium: effect of cathodic reduction of the native oxide. Langmuir 2010, 26:215-219.
3. Babić-SamardŽija K., Lupu C., Hackerman N., Barron A.R., Luttge A. Inhibitive properties and surface morphology of a group of heterocyclic diazoles as inhibitors for acidic iron corrosion. Langmuir 2005, 21:12187-12196.
4. Otmačić H., StupniŠek-Lisac E. Copper corrosion inhibitors in near neutral media. Electrochim. Acta 2003, 48:985-991.
5. Aljourani J., Raeissi K., Golozar M.A. Benzimidazole and its derivatives as corrosion inhibitors for mild steel in 1M HCl solution. Corros. Sci. 2009, 51:1836-1843.
6. Bereket G., Hür E., öĝretir C. Quantum chemical studies on some imidazole derivatives as corrosion inhibitors for iron in acid medium. J. Mol. Struct. (Theochem.) 2002, 578:79-88.
7. Öĝretir C., çaliş S., Bereket G. A theoretical approach to search inhibition mechanism of corrosion via metal-ligand interaction for some imidazole derivatives. J. Mol. Struct. (Theochem) 2003, 635:229-237.
8. Wang X., Lee J.S., Yang D. Electron spectroscopy, molecular structures, and binding energies of Al- and Cu-imidazole. J. Phys. Chem. A 2006, 110:12777-12784.
9. Bereket G., Pakdil S., öĝretir C. Determination of inhibition effects of various imidazole derivatives on copper corrosion in 0.1M HCl media. Corros. Eng. Sci. Technol. 2007, 42:253-259.
10. da Silva G., Moore E.E., Bozzelli J.W. Quantum chemical study of the structure and thermochemistry of the five-membered nitrogen-containing heterocycles and their anions and radicals. J. Phys. Chem. A 2006, 110:13979-13988.
11. Gece G. The use of quantum chemical methods in corrosion inhibitor studies. Corros. Sci. 2008, 50:2981-2992.
12. Mousavi M., Mohammadalizadeh M., Khrosravan A. Theoretical investigation of corrosion inhibition effect of imidazole and its derivatives on mild steel using cluster model. Corros. Sci. 2011, 53:3086-3091.
13. Obot I.B., Obi-Egbedi N.O. Theoretical study of benzimidazole and its derivatives and their potential activity as corrosion inhibitors. Corros. Sci. 2010, 52:657-660.
14. Arslan T., Kandemirli F., Ebenso E.E., Love I., Alemu H. Quantum chemical studies on the corrosion inhibition of some sulphonamides on mild steel in acidic medium. Corros. Sci. 2009, 51:35-47.
15. Kovačević N., Kokalj A. Analysis of molecular electronic structure of imidazole- and benzimidazole-based inhibitors: a simple recipe for qualitative estimation of chemical hardness. Corros. Sci. 2011, 53:909-921.
16. Zhang J., Liu J., Yu W., Yan Y., You L., Liu L. Molecular modeling of the inhibition mechanism of 1-(2-aminoethyl)-2-alkyl-imidazoline. Corros. Sci. 2010, 52:2059-2065.
17. Khaled K.F. Experimental, density functional theory calculations and molecular dynamics simulations to investigate the adsorption of some thiourea derivatives on iron surface in nitric acid solutions. Appl. Surf. Sci. 2010, 256:6753-6763.
18. Xia S., Qiu M., Yu L., Liu F., Zhao H. Molecular dynamics and density theory study on relationship between structure of imidazoline derivatives and inhibition performance. Corros. Sci. 2008, 50:2021-2029.
19. Darrin M. Chromate corrosion inhibitors. Ind. Eng. Chem. 1946, 38:368-375.
20. StupniŠek-Lisac E., Gazivoda A., MadŽarac M. Evaluation of non-toxic corrosion inhibitors for copper in sulphuric acid. Electrochim. Acta 2002, 47:4189-4194.
21. Curkovic H.O., StupniŠek-Lisac E., Takenouti H. The influence of pH value on the efficiency of imidazole based corrosion inhibitors of copper. Corros. Sci. 2010, 52:398-405.
22. 3. Mater. Sci. Eng. A 2003, 348:217-226.
23. Wahdan M.H., Gomma G.K. Effect of copper cation on electrochemical behaviour of steel in presence of imidazole in acid medium. Mater. Chem. Phys. 1997, 47:176-183.
24. Wang H.L., Fan H.B., Zheng J.S. Corrosion inhibition of mild steel in hydrochloric acid solution by a mercapto-triazole compound. Mater. Chem. Phys. 2002, 77:655-661.
25. Dafali A., Hammouti B., Aouniti A., Mokhlisse R., Kertit S., Elkacemi K. 2-Mercapto-1-methylimidazole as corrosion inhibitor of copper in aerated 3% NaCl solution. Annales de Chimie Science des Matériaux 2000, 25:437-446.
26. Zhang D.Q., Gao L.X., Zhou G.D. Inhibition of copper corrosion in aerated hydrochloric acid solution by heterocyclic compounds containing a mercapto group. Corros. Sci. 2004, 46:3031-3040.
27. Perdew J.P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77:3865-3868.
28. Marzari N., Vanderbilt D., de Vita A., Payne M.C. Thermal contraction and disordering of the Al (110) surface. Phys. Rev. Lett. 1999, 82:3296-3299.
29. Giannozzi P., Baroni S., Bonini N., Calandra M., Car R., Cavazzoni C., Ceresoli D., Chiarotti G.L., Cococcioni M., Dabo I., Dal Corso A., Fabris S., Fratesi G., de Gironcoli S., Gebauer R., Gerstmann U., Gougoussis C., Kokalj A., Lazzeri M., Martin-Samos L., Marzari N., Mauri F., Mazzarello R., Paolini S., Pasquarello A., Paulatto L., Sbraccia C., Scandolo S., Sclauzero G., Seitsonen A.P., Smogunov A., Umari P., Wentzcovitch R.M. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J. Phys. Condens. Matter. 2009, 21:395502-395520.
30. Monkhorst H.J., Pack J.D. Special points for Brillouin-zone integrations. Phys. Rev. B 1976, 13:5188-5192.
31. Ashcroft N.W., Mermin N.D. Solid State Physics 1976, Harcourt College Publishers, Fort Worth, Philadelphia, San Diego, New York, Orlando, Austin, San Antonio, Toronto, Montreal, London, Sydney, Tokyo, p. 70.
32. Kittel C. Introduction to Solid State Physics 1996, John Wiley and Sons, New York, p. 449. seventh ed.
33. Zhu J., Wang X.W., Louie S.G. First-principles pseudopotential calculation of magnetic iron. Phys. Rev. B 1992, 45:8887-8893.
34. A. Kokalj, M. Causà, XCrySDen: (X-window) CRYstaline Strutures and DENsities, 2003. Available from http://www.xcrysden.org.
35. Mischler S., Spiegel A., Landolt D. The role of passive oxide films on the degradation of steel in tribocorrosion systems. Wear 1999, 225-229:1078-1087.