Quantum chemical modelling of the heterogeneous electron transfer: From qualitative analysis to a polarization curve

Electrochimica Acta

Volumn 45, Issue 21, 2000, Pages 3521-3536

  Nazmutdinov, Renat R ^a   Tsirlina, Galina A ^b   Petrii, Oleg A ^b   Kharkats, Yurij I ^c   Kuznetsov, Alexander M ^c  

^a KAZAN NATIONAL RESEARCH TECHNOLOGICAL UNIVERSITY   (Russian Federation)

^b MOSCOW STATE UNIVERSITY   (Russian Federation)

^c FRUMKIN INSTITUTE OF PHYSICAL CHEMISTRY AND ELECTROCHEMISTRY   (Russian Federation)

Author keywords

Electrical double layer; Electron transfer; Metal aqueous solution interface; Quantum chemistry

Indexed keywords

EID: 0001621359     PISSN: 00134686     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0013-4686(00)00435-7     Document Type: Article

References (127)

1. J. Tafel, Z. Phys. Chem. 49 (1905) 641.
2. M.J. Weaver, Compr. Chem. Kinetics 27 (1987) 1.
3. W.R. Fawcett, M. Opallo, Angew. Chem. Int. Ed. 33 (1994) 2131.
4. A.M. Kuznetsov, Charge Transfer in Physics, Chemistry and Biology. Mechanisms of Elementary Processes and Introduction to the Theory, Gordon and Breach, Berkshire, 1995.
5. W. Schmickler, Interfacial Electrochemistry, Oxford University Press, Oxford, 1996.
6. A.M. Kuznetsov, Stochastic and Dynamic Views of Chemical Reaction Kinetics in Solutions, Press Polytechniques et Universitaires Romandes, Lausanne, 1999.
7. A.M. Kuznetsov, J. Ulstrup, Electron Transfer in Chemistry and Biology, Wiley, Chichester, 1999.
8. A.N. Frumkin, Z. Phys. Chem. A 164 (1933) 121.
9. A.N. Frumkin, O.A. Petrii, Doklady AN SSSR 147 (1962) 418.
10. O.A. Petrii, A.N. Frumkin, Doklady AN SSSR 146 (1962) 1121.
11. O.A. Petrii, A.N. Frumkin, N.V. Nikolaeva-Fedorovich, Electrochim. Acta 8 (1963) 177.
12. R.A. Marcus, J. Chem. Phys. 43 (1965) 679.
13. R.A. Marcus, J. Chem. Phys. 24 (1956) 966.
14. R.A. Marcus, Can. J. Chem. 37 (1959) 1551.
15. R.A. Marcus, Trans. Symp. Electrochem. Proc. (1961) 239.
16. R.A. Marcus, J. Phys. Chem. 67 (1963) 853.
17. R.A. Marcus, J. Chem. Phys. 38 (1963) 1335.
18. R.R. Dogonadze, A.M. Kuznetsov, Elektrokhimiya 3 (1967) 1324.
19. R.R. Dogonadze, A.M. Kuznetsov, Elektrokhimiya 7 (1971) 172.
20. M.V. Vorotyntsev, R.R. Dogonadze, A.M. Kuznetsov, Elektrokhimiya 7 (1971) 306.
21. M.A. Leban, A.T.J. Hubbard, J. Electroanal. Chem. 74 (1976) 253.
22. M.S. Shapnik, V.N. Galleev, Elektrokhimiya 14 (1978) 347.
23. R.R. Nazmutdinov, M. Probst, K. Heinzinger, Chem. Phys. Lett. 222 (1994) 101.
24. R.R. Nazmutdinov, M. Probst, K. Heinzinger, Chem. Phys. Lett. 221 (1994) 224.
25. R.R. Nazmutdinov, M.S. Shapnik, Electrochim. Acta 41 (1996) 2253.
26. S.U.M. Khan, P. Wright, J.O.M. Bockris, Elektrokhimiya 13 (1977) 914.
27. R.R. Nazmutdinov, G.A. Tsirlina, Yu.I. Kharkats, O.A. Petrii, M. Probst, J. Phys. Chem. B 102 (1998) 677.
28. R.R. Nazmutdinov, G.A. Tsirlina, Yu.I. Kharkats, O.A. Petrii, M. Probst, J. Phys. Chem. B (2000), submitted.
29. R.R. Nazmutdinov, G.A. Tsirlina, Yu.I. Kharkats, O.A. Petrii, Abstracts of the 7th International Conference on The Problems of Solvation and Complex Formation in Solutions, Ivanovo, 1998, p. 466.
30. R.R. Nazmutdinov, G.A. Tsirlina, Yu.I. Kharkats, O.A. Petrii, Abstracts of the 49th ISE Meeting, Kitakuyshu, 1998.
31. G.A. Tsirlina, Yu.I. Kharkats, R.R. Nazmutdinov, O.A. Petrii, Russ. J. Electrochem. 35 (1999) 19.
32. G.A. Tsirlina, Yu.I. Kharkats, R.R. Nazmutdinov, O.A. Petrii, J. Electroanal. Chem. 450 (1998) 63.
33. G.A. Tsirlina, A.M. Kuznetsov, O.A. Petrii, Yu.I. Kharkats, Russ. J. Electrochem. 35 (1999) 832.
34. G.A. Tsirlina, O.A. Petrii, Yu.I. Kharkats, A.M. Kuznetsov, Russ. J. Electrochem. 35 (1999) 1377.
35. S.V. Borisevich, Yu.I. Kharkats, G.A. Tsirlina, Russ. J. Electrochem. 35 (1999) 686.
36. R.R. Nazmutdinov, M. Probst, K. Heinzinger, J. Electroanal. Chem. 369 (1994) 27.
37. J. Böcker, R.R. Nazmutdinov, E. Spohr, K. Heinzinger, Surf. Sci. 335 (1995) 372.
38. R.R. Nazmutdinov, T.T. Zinkicheva, M.S. Shapnik, Russ. J. Electrochem. 35 (1999) N11.
39. R.R. Nazmutdinov, E.J. Spohr, J. Phys. Chem. 98 (1994) 5956.
40. R.R. Nazmutdinov, M.S. Shapnik, Yu.L. Man'ko, Elektrokhimiya 32 (1996) 1098.
41. O. Pecina, W. Schmickler, E.J. Spohr, J. Electroanal. Chem. 405 (1996) 239.
42. O. Pecina, W. Schmickler, E.J. Spohr, J. Electroanal. Chem. 394 (1995) 29.
43. X. Xia, M.L. Berkowitz, Chem. Phys. Lett 227 (1994) 561.
44. B.B. Smith, J.W. Halley, J. Chem. Phys. 101 (1994) 10915.
45. J.B. Straus, A. Calhoum, G.A. Voth, J. Phys. Chem. 102 (1995) 529.
46. A. Calhoum, G.A. Voth, J. Phys. Chem. 100 (1996) 10746.
47. D.A. Rose, I. Benjamin, J. Chem. Phys. 100 (1994) 3545.
48. A. Warshel, W.W. Parsons, Ann. Rev. Phys. Chem. 42 (1991) 279.
49. Yu.V. Isotov, A.M. Kuznetsov, Elektrokhimiya 26 (1990) 1680.
50. R.R. Nazmutdinov, M.S. Shapnik, O.I. Malyucheva, Russ. J. Electrochem. 27 (1991) 991.
51. R.R. Nazmutdinov, M.S. Shapnik, O.I. Malyucheva, Russ. J. Electrochem. 29 (1993) 331.
52. An.M. Kuznetsov, Russ. J. Electrochem. 21 (1995) 1333.
53. E.D. German, A.M. Kuznetsov, V.A. Tikhomirov, J. Phys. Chem. 99 (1995) 9095.
54. E.D. German, V.A. Tikhomirov, A.M. Kuznetsov, Elektrokhimiya 28 (1992) 368.
55. V.A. Tikhomirov, E.D. German, A.M. Kuznetsov, Chem. Phys. 191 (1995) 25.
56. E.D. German, A.M. Kuznetsov, V.A. Tikhomirov, J. Electroanal. Chem. 420 (1997) 235.
57. E.D. German, A.M. Kuznetsov, J. Phys. Chem. 98 (1994) 6120.
58. E.D. German, A.M. Kuznetsov, Elektrokhimiya 30 (1994) 1189.
59. E.D. German, A.M. Kuznetsov, V.A. Tikhomirov, J. Phys. Chem. 99 (1995) 9095.
60. B.B. Smith, A.J. Nozik, J. Phys. Chem. 101 (1997) 2459.
61. A.M. Kuznetsov, J. Electroanal. Chem. 159 (1983) 241.
62. W. Schmickler, Electrochim. Acta 41 (1996) 2329.
63. W. Schmickler, Chem. Phys. Lett. 237 (1995) 1522.
64. N.S. Hush, J. Electroanal. Chem. 470 (1999) 170.
65. I.N. Levine, Quantum Chemistry, Prentice Hall, New Jersey, 1991.
66. W.J. Hehre, L. Radom, P.v.R. Schleyer, J.A. Pople, Ab initio Molecular Orbital Theory, Wiley, New York, 1986.
67. M. Zerner, in: K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry II, VCH, New York, 1991.
68. S. Lundquist, N.H. March (Eds.), Theory of the Inhomogeneous Electron Gas, Plenum, New York, 1983.
69. U. von Barth, in: D. Langreth, H. Suhl (Eds.), Many-Body Phenomena at Surfaces, Academic Press, New York, 1987, p. 3.
70. T. Ziegler, Chem. Rev. 91 (1991) 651.
71. W. Kohn, A.D. Becke, R.G. Parr, J. Phys. Chem. 100 (1996) 12974.
72. A. Kunz, in: J.R. Smith (Ed.), Theory of Chemisorption, Springer, Berlin, 1980.
73. J.L. Whitten, H. Yang, Surface Sci. Rep. 24 (1996) 55.
74. H. Nakatsuji, Prog. Surface Sci. 54 (1997) 1.
75. A.N. Frumkin, N.B. Grigor'ev, I.A. Bagotskaya, Doklady AN SSSR 157 (1964) 957.
76. E.D. German, A.M. Kuznetsov, Electrochim. Acta 26 (1991) 1595.
77. W.R. Fawcett, L. Blum, Chem. Phys. Lett. 187 (1991) 173.
78. M. Newton, M.V. Bazilevskii, I.V. Rostov, J. Electroanal. Chem. 450 (1998) N1.
79. Yu.I. Kharkats, Elektrokhimiya 12 (1976) 1370.
80. Yu.I. Kharkats, Elektrokhimiya 15 (1979) 246.
81. J. Ulstrup, Yu.I. Kharkats, Elektrokhimiya 29 (1993) 299.
82. Y.-P. Liu, M.D. Newton, J. Phys. Chem. 98 (1994) 7126.
83. I. Benjamin, Yu.I. Kharkats, Electrochim. Acta 44 (1998) 133.
84. W.R. Fawcett, Yu.I. Kharkats, J. Electroanal. Chem. 47 (1973) 413.
85. Yu.I. Kharkats, Elektrokhimiya 14 (1978) 1721.
86. J. Tomasi, M. Persico, Chem. Rev. 94 (1994) 2027.
87. Y.-P. Liu, M.D. Newton, J. Phys. Chem. 99 (1995) 12382.
88. L.I. Krishtalik, Electrode Reactions and the Mechanism of Elementary Act, Nauka, Moscow, 1978 in Russian.
89. P. Delahay, Double Layer and Electrode Kinetics, Interscience, New York, 1965.
90. O.A. Petrii, B.B. Damaskin, Elektrokhimiya 10 (1974) 756.
91. L. Koene, M. Sluyters-Rehbach, J.H. Sluyters, J. Electroanal. Chem. 402 (1996) 57.
92. M.L. Khruchsheva, G.A. Tsirlina, O.A. Petrii, Russ. J. Electrochem. 34 (1998) 355.
93. E.L. Koene, Ph. D. Thesis, Utrecht, 1996.
94. T.G.J. Venrooij, Ph. D. Thesis, Utrecht, 1999.
95. M.J. Weaver, F.C. Anson, J. Electroanal. Chem. 60 (1975) 19.
96. A.A. Kornyshev, A.M. Kuznetsov, J. Ulstrup, J. Phys. Chem. 98 (1994) 3832.
97. W.R. Fawcett, in: J. Lipkowski, P. Ross (Eds.), Electrocatalysis, Wiley-VCH, New York, 1998, p. 323.
98. P. Chen, T.J. Meyer, Chem. Rev. 98 (1998) 1439.
99. Yu.V. Novakovskaya, I.V. Goriev, personal communication.
100. G. Lemaire, P. Hebant, G. Picard, J. Mol. Struct. (Theochem) 419 (1997) 1.
101. W. Schmickler, J. Electroanal. Chem. 204 (1986) 31.
102. K.L. Sebastian, J. Chem. Phys. 90 (1989) 5056.
103. A.M. Kuznetsov, J. Ulstrup, M.V. Vigdorovich, Chem. Phys. 176 (1993) 539.
104. C.-P. Hsu, R.A. Marcus, J. Chem. Phys. 106 (1997) 584.
105. R.R. Nazmutdinov, T.T. Zinkicheva, G.A. Tsirlina J., Electroanal. Chem., submitted.
106. R.R. Nazmutdinov, S.V. Borisevich, G.A. Tsirlina, in preparation.
107. S.V. Borisevich, R.R. Nazmutdinov, M. Probst, G.A. Tsirlina, M.I. Borzenko, in preparation.
108. R.R. Nazmutdinov, I.V. Pobelov, G.A. Tsirlina, O.A. Petrii, M.I. Borzenko, J. Electroanal. Chem., in press.
109. A.I. Molodov, V.V. Losev, Elektrokhimiya 1 (1965) 651.
110. M.I. Borzenko, G.A. Tsirlina, V.Yu. Kotov, M.E. Borisovskii, Russ. J. Electrochem. 34 (1998) 1453.
111. G.A. Tsirlina, M.I. Borzenko, V.Yu. Kotov, V.N. Molchanov, Russ. J. Electrochem. 35 (1999) 847.
112. K. Slowinski, R.V. Chamberlain, C.J. Miller, M. Majda, J. Am. Chem. Soc. 119 (1997) 11910.
113. C.-P. Hsu, J. Electroanal. Chem. 438 (1997) 27.
114. E.V. Stenina, O.A. Baturina, L.N. Sviridova, Russ. J. Electrochem. 33 (1997) 1207.
115. J.E.B. Randles, Can. J. Chem. 37 (1959) 238.
116. J.-M. Saveant, D. Tessier, J. Phys. Chem. 81 (1977) 2192.
117. J.-M. Saveant, D. Tessier, J. Phys. Chem. 82 (1978) 1723.
118. D.M. Mohilner, J. Phys. Chem. 73 (1969) 2652.
119. N.V. Nikolaeva-Fedorovich, O.A. Petrii, B.B. Damaskin, G.A. Furazhkova, Vestnik Moskovskogo Universiteta 3 (1962) 40.
120. O.A. Petrii, G.A. Tsirlina, M.I. Borzenko, Russ. J. Electrochem. 35 (1999) 859.
121. M.D. Newton, Chem. Rev. 91 (1991) 1991.
122. P.J. Hay, W.R. Wadt, J. Chem. Phys. 82 (1985) 270.
123. T.H. Dunning, P.J. Hay, in: H.F. Schaefer (Ed.), Modern Theoretical Chemistry, vol. 3, Plenum, New York, 1977, pp. 1-28.
124. W.J. Hehre, R. Ditchfield, J.A. Pople, J. Chem. Phys. 56 (1972) 2257.
125. R. Krishnan, J.S. Brinkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72 (1980) 650.
126. J.B. Foresman, A. Frisch, Exploring Chemistry with Electronic Structure Methods, Gaussian, Pittsburgh, PA, 1996.
127. HyperChem, Computational Chemistry, Hypercube, 1994.