Density functional theory study of ATA, BTAH, and BTAOH as copper corrosion inhibitors: Adsorption onto Cu(111) from gas phase

Langmuir

Volumn 26, Issue 18, 2010, Pages 14582-14593

  Kokalj, Anton ^a   Peljhan, Sebastijan ^a  

^a JO EF STEFAN INSTITUTE   (Slovenia)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; BENZOTRIAZOLES; CHEMISORPTION ENERGY; CHLORIDE SOLUTIONS; CORROSION INHIBITION; CU(1 1 1); DENSITY FUNCTIONAL THEORY CALCULATIONS; GASPHASE; HYDROXYBENZOTRIAZOLE; METAL HYDROGEN BONDS; MOLECULAR PLANES; NITROGEN ATOM;

CHEMISORPTION; CHLORINE COMPOUNDS; COMPUTATIONAL GEOMETRY; COPPER CORROSION; CORROSION PREVENTION; CORROSION RESISTANCE; DENSITY FUNCTIONAL THEORY; HYDROGEN BONDS; MOLECULES; NITROGEN COMPOUNDS; PHYSISORPTION;

CORROSION INHIBITORS;

EID: 77956604310     PISSN: 07437463     EISSN: 15205827     Source Type: Journal    
DOI: 10.1021/la1019789     Document Type: Article

References (81)

1. Antonijevic, M. M.; Petrovic, M. B. Int. J. Electrochem. Sci. 2008, 3, 1-28
2. Schmitt, G. Brit. Corros. J. 1984, 19, 165-176
3. Bockris, J. O.; Reddy, A. K. N. Modern Electrochemistry, 2 nd ed.; Kluwer Academic/Plenum Publishers: New York, 2000; Vol 2B.
4. Gece, G. Corros. Sci. 2008, 50, 2981-2992
5. Finšgar, M.; Lesar, A.; Kokalj, A.; Milošev, I. Electrochim. Acta 2008, 53, 8287-8297
6. Li, W.; He, Q.; Pei, C.; Hou, B. Electrochim. Acta 2007, 52, 6386-6394
7. Khalil, N. Electrochim. Acta 2003, 48, 2635-2640
8. Finšgar, M.; Milošev, I. Corros. Sci. 2010, 52, 2737-2749
9. Cotton, J. B.; Scholes, I. R. Brit. Corros. J. 1967, 2, 1-5
10. Poling, G. W. Corros. Sci. 1970, 10, 359-37
11. Qafsaoui, W.; Blanc, C.; Pebere, N.; Srhiri, A.; Mankowski, G. J. Appl. Electrochem. 2000, 30, 959-966
12. Kuznetsov, Y. I.; Kazansky, L. P. Russ. Chem. Rev. 2008, 77, 219-232
13. Sherif, E.-S. M.; Erasmus, R. M.; Comins, J. D. J. Colloid Interface Sci. 2007, 309, 470-477
14. Sherif, E.-S. M.; Erasmus, R. M.; Comins, J. D. J. Colloid Interface Sci. 2007, 311, 144-151
15. Lesar, A.; Milošev, I. Chem. Phys. Lett. 2009, 483, 198-203
16. Kokalj, A. Electrochim. Acta, submitted, 2010.
17. Kokalj, A.; Peljhan, S.; Finšgar, M.; Milošev, I. submitted, 2010.
18. Finšgar, M.; Milošev, I.; Pihlar, B. Acta. Chim. Slov. 2007, 54, 591-597
19. Fleischmann, M.; Hill, I. R.; Mengoli, G.; Musiani, M. M.; Akhavan, J. Electrochim. Acta 1985, 30, 879-888
20. Moretti, G.; Molokanov, V. V.; Quartarone, G.; Zingales, A. Corrosion 1998, 54, 135-144
21. Michaelides, A.; Alavi, A.; King, D. A. Phys. Rev. B 2004, 69, 113404
22. Hodgson, A.; Haq, S. Surf. Sci. Rep. 2009, 64, 381-451
23. Roudgar, A.; Gross, A. Chem. Phys. Lett. 2005, 409, 157-162
24. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
25. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892-7895
26. Ultrasoft pseudopotentials (US PP) for H, C, N, O, and Cu were taken from the Quantum Espresso PseudoPotential Download Page: http://www.quantum- espresso.org/pseudo.php (files: H.pbe-rrkjus.UPF, C.pbe-rrkjus.UPF, N.pbe-rrkjus.UPF, O.pbe-rrkjus.UPF, and Cu.pbe-d-rrkjus.UPF.
27. Giannozzi, P. J. Phys.: Cond. Matter. 2009, 21, 395502
28. Methfessel, M.; Paxton, A. T. Phys. Rev. B 1989, 40, 3616
29. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188
30. Peljhan, S.; Kokalj, A. J. Phys. Chem. C 2009, 113, 14363-14376; doi: 10.1021/jp902273k.
31. Bengtsson, L. Phys. Rev. B 1999, 59, 12301-12304
32. Frisch, M. J. Gaussian 03, revision C.02; Gaussian, Inc., Wallingford CT, 2004.
33. Kokalj, A. Comput. Mater. Sci. 2003, 28, 155-168. Code available from http://www.xcrysden.org/.
34. Grimme, S. J. Comput. Chem. 2006, 27, 1787-1799
35. Barone, V.; Casarin, M.; Forrer, D.; Pavone, M.; Sambi, M.; Vittadini, A. J. Comput. Chem. 2009, 130, 934-939
36. -1.
37. Due to the use of periodic boundary conditions, we avoided calculations of charged systems, because the net charge would have to be compensated by the uniform jellium of the opposite sign.
38. Pichon, V.; Hennion, M.-C. Anal. Chim. Acta 1993, 284, 317-326
39. Hansen, L. D.; West, B. D.; Baca, E. J.; Blank, C. L. J. Am. Chem. Soc. 1968, 90, 6588-6592; doi: 10.1021/ja01026a003.
40. Hammud, H. H.; Holman, K. T.; Masoud, M. S.; El-Faham, A.; Beidas, H. Inorg. Chim. Acta 2009, 362, 3526-3540
41. Kravchuk, T.; Vattuone, L.; Burkholder, L.; Tysoe, W. T.; Rocca, M. J. Am. Chem. Soc. 2008, 130, 12552-12553; doi: 10.1021/ja802105z.
42. Jiang, Y.; Adams, J. B. Surf. Sci. 2003, 529, 428-442
43. Kokalj, A.; Dal Corso, A.; de Gironcoli, S.; Baroni, S. J. Phys. Chem. B 2002, 106, 9839-9846
44. Kokalj, A.; Dal Corso, A.; de Gironcoli, S.; Baroni, S. Surf. Sci. 2004, 566-568, 1018-1023
45. Crabtree, R. H.; Eisenstein, O.; Sini, G.; Peris, E. J. Organomet. Chem. 1998, 567, 7-11
46. Yao, W.; Eisenstein, O.; Crabtree, R. H. Inorg. Chim. Acta 1997, 254, 105-111
47. Cotton, J. B. Control of Surface Reactions on Copper by Means of Organic Reagents. In Proceedings of the 2nd International Congress on Metallic Corrosion; N.A.C.E.: New York, USA, 1963.
48. Rubim, J. C.; Gutz, I. G. R.; Sala, O.; Orville-Thomas, W. J. J. Mol. Struct.-Theochem 1983, 100, 571-583
49. Fang, B.-S.; Olson, C. G.; Lynch, D. W. Surf. Sci. 1986, 176, 476-490
50. Nilsson, J. O.; Tornkvist, C.; Liedberg, B. Appl. Surf. Sci. 1989, 37, 306-326
51. Chan, H. Y. H.; Weaver, M. J. Langmuir 1999, 15, 3348-3355; doi: 10.1021/la981724f.
52. Lang, N. D.; Kohn, W. Phys. Rev. B 1973, 7, 3541-3550
53. Sexton, B.; Hughes, A. Surf. Sci. 1984, 140, 227-248
54. Lavrich, D. J.; Wetterer, S. M.; Bernasek, S. L.; Scoles, G. J. Phys. Chem. B 1998, 102, 3456-3465;doi: 10.1021/jp980047v.
55. Wetterer, S. M.; Lavrich, D. J.; Cummings, T.; Bernasek, S. L.; Scoles, G. J. Phys. Chem. B 1998, 102, 9266-9275; doi: 10.1021/jp982338 +.
56. Schreiber, F. Prog. Surf. Sci. 2000, 65, 151-257
57. Feng, Y.; Chen, S.; Guo, W.; Liu, G.; Ma, H.; Wu, L. Appl. Surf. Sci. 2007, 253, 8734-8742
58. Jiang, Y.; Adams, J. B. private communication, 2010.
59. Musiani, M.; Mengoli, G.; Fleischmann, M.; Lowry, R. J. Electroanal. Chem. 1987, 217, 187-202
60. Cao, P. G.; Yao, J. L.; Zheng, J. W.; Gu, R. A.; Tian, Z. Q. Langmuir 2001, 18, 100-104; doi: 10.1021/la010575p.
61. Morito, N.; Suetaka, W. J. Jpn. Inst. Metals 1971, 35, 1165-1170
62. Roberts, R. F. J. Electron. Spectrosc. 1974, 4, 273-291
63. Lewis, G.; Fox, P. G. Corros. Sci. 1978, 18, 645-650
64. Fox, P. G.; Lewis, G.; Boden, P. J. Corros. Sci. 1979, 19, 457-467
65. Chadwick, D.; Hashemi, T. J. Electron. Spectrosc. 1977, 10, 79-83
66. Chadwick, D.; Hashemi, T. Corros. Sci. 1978, 18, 39-51
67. Hashemi, T.; Hogarth, C. A. Electrochim. Acta 1988, 33, 1123-1127
68. Youda, R.; Nishihara, H.; Aramaki, K. Corros. Sci. 1988, 28, 87-96
69. Youda, R.; Nishihara, H.; Aramaki, K. Electrochim. Acta 1990, 35, 1011-1017
70. Brusic, V.; Frisch, M. A.; Eldridge, B. N.; Novak, F. P.; Kaufman, F. B.; Rush, B. M.; Frankel, G. S. J. Electrochem. Soc. 1991, 138, 2253-2259
71. Metikoš-Huković, M.; Babić, R.; Marinović, A. J. Electrochem. Soc. 1998, 145, 4045-4051
72. Finšgar, M.; Kovač, J.; Milošev, I. J. Electrochem. Soc. 2010, 157, C52-C60
73. Bastidas, D. M. Surf. Interface Anal. 2006, 38, 1146-1152
74. Cho, K.; Kishimoto, J.; Hashizume, T.; Sakurai, T. Jpn. J. Appl. Phys. 1994, 33, L125-L128
75. Cho, K.; Kishimoto, J.; Hashizume, T.; Pickering, H. W.; Sakurai, T. Appl. Surf. Sci. 1995, 87-88, 380-385
76. Sugimasa, M.; Wan, L.-J.; Inukai, J.; Itaya, K. J. Electrochem. Soc. 2002, 149, E367-E373
77. Vogt, M. R.; Nichols, R. J.; Magnussen, O. M.; Behm, R. J. J. Phys. Chem. B 1998, 102, 5859-5865; doi: 10.1021/jp981216e.
78. Walsh, J. F.; Dhariwal, H. S.; Gutirrez-Sosa, A.; Finetti, P.; Muryn, C. A.; Brookes, N. B.; Oldman, R. J.; Thornton, G. Surf. Sci. 1998, 415, 423-432
79. Graff, M.; Bukowska, J.; Zawada, K. J. Electroanal. Chem. 2004, 567, 297-303
80. Bagus, P. S.; Hermann, K.; Wöll, C. J. Chem. Phys. 2005, 123, 184109
81. Lukas, S.; Vollmer, S.; Witte, G.; Wöll, C. J. Chem. Phys. 2001, 114, 10123-10130