Density functional theory study of imidazole, benzimidazole and 2-mercaptobenzimidazole adsorption onto clean Cu(111) surface

Corrosion Science

Volumn 63, Issue , 2012, Pages 140-147

  Sun, Shuangqing ^a   Geng, Yufeng ^a   Tian, Li ^a   Chen, Shenghui ^a   Yan, Youguo ^a   Hu, Songqing ^a  

^a CHINA UNIVERSITY OF PETROLEUM   (China)

Author keywords

A. Copper; B. Modelling studies

Indexed keywords

2-MERCAPTO-BENZIMIDAZOLE; BENZIMIDAZOLES; CU(1 1 1); MODELLING STUDIES; NEUTRAL MOLECULES;

ADSORPTION; CHEMISORPTION; HYDROGEN BONDS;

DENSITY FUNCTIONAL THEORY;

EID: 84864317470     PISSN: 0010938X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.corsci.2012.05.024     Document Type: Article

References (38)

1. Issa R.M., Awad M.K., Atlam F.M. Quantum chemical studies on the inhibition of corrosion of copper surface by substituted uracils. Appl. Surf. Sci. 2008, 255:2433-2441.
2. Gece G., Bilgiç S. Quantum chemical study of some cyclic nitrogen compounds as corrosion inhibitors of steel in NaCl media. Corros. Sci. 2009, 51:1876-1878.
3. Zhang T.S., Zhang H., Gao H. Corrosion Inhibitor 2008, Chemical Industry Press, Beijing. second ed.
4. FinŠgar M., Lesar A., Kokalj A., MiloŠev I. A comparative electrochemical and quantum chemical calculation study of BTAH and BTAOH as copper corrosion inhibitors in near neutral chloride solution. Electrochim. Acta 2008, 53:8287-8297.
5. Subramanian R., Lakshminarayanan V. Effect of adsorption of some azoles on copper passivation in alkaline medium. Corros. Sci. 2002, 44:535-554.
6. Bouayed M., Rabaa H., Srhir A., Saillard J.-Y., Bachir A.B., Beuze A.L. Experimental and theoretical study of organic corrosion inhibitors on iron in acidic medium. Corros. Sci. 1998, 41:501-517.
7. Umoren S.A., Ogbobe O., Igwe I.O., Ebenso E.E. Inhibition of mild steel corrosion in acidic medium using synthetic and naturally occurring polymers and synergistic halide additives. Corros. Sci. 2008, 50:1998-2006.
8. Zhang J., Yu W.Z., Yan Y.G., Yu L.J., Ren Z.J. Molecular dynamics simulation of the adsorption behavior of imidazoline corrosion inhibitors on a Fe(001) surface. Acta Phys. Chim. Sin. 2010, 26:1385-1390.
9. Gece G. The use of quantum chemical methods in corrosion inhibitor studies. Corros. Sci. 2008, 50:2981-2992.
10. Antonijevic M.M., Petrovic M.B. Copper corrosion inhibitors: a review. Int. J. Electrochem. Sci. 2008, 3:1-28.
11. Gómez B., Likhanova N.V., Aguilar M.A.D., Olivares O., Hallen J.M., Martínez-Magadán J.M. Theoretical study of a new group of corrosion inhibitors. J. Phys. Chem. A 2005, 109:8950-8957.
12. Kokalj A., Peljhan S. Density functional theory study of ATA, BTAH, and BTAOH as copper corrosion inhibitors: adsorption onto Cu(111) from gas phase. Langmuir 2010, 26:14582-14593.
13. Kokalj A., Peljhan S., Fingar M., Miloev I. What determines the inhibition effectiveness of ATA, BTAH, and BTAOH corrosion inhibitors on copper?. JACS 2011, 132:16657-16668.
14. Mousavi M., Mohammadalizadeh M., Khosravan A. Theoretical investigation of corrosion inhibition effect of imidazole and its derivatives on mild steel using cluster model. Corros. Sci. 2011, 53:3086-3091.
15. Roque Jacinto Morales, Pandiyan T., Cruz J., Garci{dotless}́a-Ochoa E. DFT and electrochemical studies of tris(benzimidazole-2-ylmethyl)amine as an efficient corrosion inhibitor for carbon steel surface. Corros. Sci. 2008, 50:614-624.
16. Jamalizadeh E., Hosseini S.M.A., Jafari A.H. Quantum chemical studies on corrosion inhibition of some lactones on mild steel in acid media. Corros. Sci. 2009, 51:1428-1435.
17. Gece Gökhan., Bilgiç Semra. A theoretical study on the inhibition efficiencies of some amino acids as corrosion inhibitors of nickel. Corros. Sci. 2010, 52:3435-3443.
18. Qin T.T., Li J., Luo H.Q., Li M., Li N.B. Corrosion inhibition of copper by 2,5-dimercapto-1,3,4-thiadiazole monolayer in acidic solution. Corros. Sci. 2011, 53:1072-1078.
19. Mendes Juliana.O., da Silva Edilson.C., Rocha Alexandre.B. On the nature of inhibition performance of imidazole on iron surface. Corros. Sci. 2012, 57:254-259.
20. Delley B. An all-electron numerical method for solving the local density functional for polyatomic molecules. J. Chem. Phys. 1990, 92:508-517.
21. Delley B. Fast calculation of electrostatics in crystals and large molecules. J. Phys. Chem. 1996, 100:6107-6110.
22. 3 approach. J. Chem. Phys. 2000, 113:7756-7764.
23. Perdew J.P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77:3865.
24. Delley B. Hardness conserving semilocal pseudopotentials. Phys. Rev. B 2002, 66:155125.
25. Vitos L., Ruban A.V., Skriver H.L., Kollár J. The surface energy of metals. Surf. Sci. 1998, 411:186-202.
26. Monkhorst H., Pack J. Special points for Brillouin-zone integrations. Phys. Rev. B 1976, 13:5188-5192.
27. Bael M.K.V., Smets J., Schoone K., Houben L., McCarthy W., Adamowicz L., Nowak M.J., Maes G. Matrix-isolation FTIR studies and theoretical calculations of hydrogen-bonded complexes of imidazole. A comparison between experimental results and different calculation methods. J. Phys. Chem. A 1997, 101:2397-2413.
28. Valentine J.S., Sheridan R.P., Allen L.C., Kahn P.C. Coupling between oxidation state and hydrogen bond conformation in heme proteins. Proc. Natl. Acad. Sci. USA 1979, 76:1009-1013.
29. Hofmann K. Imidazole and Its Derivatives 1953, Interscience Publishers.
30. Boraei A.A.A., Ahmed I.T., Hamed M.M.A. Acid dissociation constants of some mercaptobenzazoles in aqueous-organic solvent mixtures. J. Chem. Eng. Data 1996, 41:787-790.
31. Lobana T.S., Mahajan R., Castineiras A. Metal-phosphine chalcogenide interactions. Crystal and molecular structures of [di-iodo-bis{(methyl cyanide-N) (triphenylthiophosphorane-S)copper(I)}] and [di-chloro-bis{-1,2-ethylenebis (diphenyl-phosphine selenide-Se, Se)} dicopper(I)]. Trans. Met. Chem. 2001, 26:440-444.
32. Braga D., Grepioni F., Tedesco E. Hydrogen bonding in organometallic crystals. 6.† XH.M hydrogen bonds and M..(HX) pseudo-agostic. Organometallics 1997, 16:1846-1856.
33. Crabtree R.H., Eisenstein O., Sini G., Peris E. New types of hydrogen bonds. J. Organomet. Chem. 1998, 567:7-11.
34. Yamawaki M., Tsutsui H., Kitagaki S., Anada M., Hashimoto S. Dirhodium(II) tetrakis[N-tetrachlorophthaloyl-(S)-tert-leucinate]: a new chiral Rh(II) catalyst for enantioselective amidation of CH bonds. Tetrahedron Lett. 2002, 43:9561-9564.
35. Yao W.B., Eisenstein O., Crabtree R.H. Interactions between CH and NH bonds and d s square planar metal complexes: hydrogen bonded or agostic?. lnorg. Chim. Acta 1997, 254:105-111.
36. Shim J., Lee E.-K., Lee Y.J., Nieminen R.M. Density-functional calculations of defect formation energies using supercell methods: defects in diamond. Phys. Rev. B 2005, 71:035206.
37. Stolberg L., Richer J., Lipkowski J., Irish D.E. Adsorption of pyridine at the polycrystalline gold-solution interface. J. Electroanal. Chem. Interf. 1986, 207:213-234.
38. Scendo M., Hepel M. Inhibiting properties of benzimidazole films for Cu(II)/Cu(I) reduction in chloride media studied by RDE and EQCN techniques. Corros. Sci. 2007, 49:3381-3407.