Ab initio calculations of intermediates of oxygen reduction on low-index platinum surfaces

Journal of the Electrochemical Society

Volumn 151, Issue 12, 2004, Pages

  Panchenko, A ^a   Koper, M T M ^b   Shubina, T E ^b   Mitchell, S J ^b   Roduner, E ^a  

^a UNIVERSITY OF STUTTGART   (Germany)

^b EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; CHEMICAL BONDS; CRYSTAL ORIENTATION; DIFFUSION; PLATINUM; REDUCTION;

OXYGEN MOLECULES; OXYGEN REDUCTION REACTIONS (ORR); PLATINUM ATOMS;

OXYGEN;

EID: 10844295906     PISSN: 00134651     EISSN: None     Source Type: Journal    
DOI: 10.1149/1.1809586     Document Type: Article

References (84)

1. U. A. Paulus, A. Wokaun, G. G. Scherer, T. J. Schmidt, V. Stamenkovich, V. Radmilovich, N. M. Markovic, and P. N. Ross, J. Phys. Chem. B, 106, 41081 (2002).
2. A. Damjanovic, M. A. Genshaw, and J. O'M. Bockris, J. Phys. Chem., 45, 4057 (1964).
3. N. M. Markovic, T. J. Schmidt, V. Stamenkovic, and P. N. Ross, Fuel Cells. 1, 105 (2001).
4. E. F. Elstner, in Sauerstoffabhängige Erkrankungen und Therapien, Bl-Wiss.-Verl., Mannheim (1993).
5. N. M. Markovic and P. N. Ross, in Interfacial Electrochemistry, A. Wieckowski, Editor, p. 821, Marcel Deleter, New York (1999).
6. R. A. Sidik and A. B. Anderson, J. Electroanal. Chem., 528, 69 (2002).
7. A. C. Luntz, J. Grimblot, and D. E. Fowler, Phys. Rev. B. 39, 12903 (1989).
8. R. Adzic, in Electrocatalysis, J. Lipkowski and P. N. Ross, Editors, Chap. 5, p. 197, Wiley-VCH, New York (1998).
9. B. N. Grgur, N. M. Markovic, and P. N. Ross, Jr., Langmuir, 13, 6370 (1997).
10. N. M. Markovic, H. A. Gasteiger, and P. N. Ross, Jr., J. Phys. Chem., 100, 6715 (1996).
11. A. B. Anderson and T. V. Albu, J. Electrochem. Soc., 147, 4229 (2000).
12. T. Jacob, R. P. Muller, and W. A. Goddard III, J. Phys. Chem. B, 107, 9465 (2003).
13. A. Eichler and J. Hafner, Phys. Rev. Lett., 79, 4481 (1997).
14. B. N. Grgur, N. M. Markovic, and P. N. Ross, Can. J. Chem., 75, 1465 (1997).
15. C. Hartnig and M. T. M. Koper, J Electroanal. Chem., 532, 165 (2002).
16. N. M. Markovic, T. J. Schmidt, B. N. Grgur, H. A. Gasteiger, R. J. Behm, and P. N. Ross, J. Phys. Chem., 103, 8568 (1999).
17. A. Panchenko, H. Dilger, E. Roduner, J. Kerres, M. Hein, A. Ullrich, and T. Kaz, in Proceedings of the 2nd European PEFC Forum, D. Stolten, B. Emonts, and R. Peters, Editors, Vol. 1, p. 79, European Fuel Cell Forum (2003).
18. J. L. Whitten and H. Yang, Surf. Sci. Rep., 24, 55 (1996).
19. (a) M. T. M. Koper, R. A. van Santen, S. A. Wasileski, and M. J. Weaver, J. Chem. Phys., 113, 4392 (2000):
20. (b) S. A. Wasileski, M. J. Weaver, and M. T. M. Koper, J. Electroanal. Chem., 500, 344 (2001).
21. M. Garcia-Hernandez, D. Curulla, A. Clotet, and F. Illas, J. Chem. Phys., 113, 364 (2000).
22. D. T. Sawyer, Oxygen Chemistry, Oxford University Press, London (1991).
23. A. Groß, A. Eichler, J. Hafner, M. J. Mehl, and D. A. Papaconstantopoulos, Surf. Sci., 539, 542 (2003).
24. C. Puglia, A. Nilsson, B. Hernnäs, O. Karis, P. Bennich, and N. Martenson, Surf. Sci., 347, 303 (1996).
25. P. D. Nolan, B. R. Lutz, P. L. Tanaka, J. E. Davis, and C. B. Mullins, J. Chem. Phys., 111, 3696 (1999).
26. B. C. Stipe, M. A. Rezaei, and W. Ho, Phys. Rev. Lett., 78, 4410 (1997).
27. M. Bauer, C. Lei, K. Read, R. Tobey, J. Gland, M. M. Murnane, and H. C. Kapteyn, Phys. Rev. Lett., 87, 025501 (2001).
28. J. L. Gland, B. A. Sexton, and G. B. Fisher, Surf. Sci., 95, 587 (1980).
29. G. B. Fisher and B. A. Sexton, Phys. Rev. Lett., 44, 683 (1980).
30. K. Bedürftig, S. Völkening, Y. Wang, J. Wintterlin, K. Jacobi, and G. Ertl, J. Chem. Phys., 111, 11147 (1999).
31. G. E. Mitchell and J. M. White, Chem. Phys. Lett., 135, 84 (1987).
32. A. Michaelides and P. Hu, J. Chem. Phys., 114, 513 (2001).
33. (a) M. T. M. Koper, T. E. Shubina, and R. A. van Santen, J. Phys. Chem. B, 106, 686 (2002);
34. (b) T. E. Shubina and M. T. M. Koper, Electrochim. Acta, 47, 3621 (2002).
35. P. Vassilev, M. T. M. Koper, and R. A. van Santen, Chem. Phys. Lett., 359, 337 (2002).
36. D. Kim, B. Lee, and D. Lee, Bull. Korean Chem. Soc., 20, 6 (1999).
37. S. Nakanishi, Y. Mukouyama, K. Karasumi, A. Imanishi, N. Furuya, and Y. Nakato, J. Phys. Chem. B, 104, 4181 (2000).
38. Y. Mukouyama, S. Nakanishi, T. Chiba, K. Murakoshi, and Y. Nakato, J. Phys. Chem. B, 105, 7246 (2001).
39. P. A. Thiel and T. E. Madey, Surf. Sci. Rep., 7, 211 (1987).
40. H. Ogasawara, B. Brena, D. Nordlund, M. Nyberg, A. Pelmenschikov, L. G. M. Pettersson, and A. Nilsson, Phys. Rev. Lett., 89, 276102 (2002).
41. S. Meng, L. F. Xu, E. G. Wang, and S. Gao, Phys. Rev. Lett., 89, 176104 (2002).
42. (a) G. Kresse and J. Hafner, Phys. Rev. B, 47, 558 (1993);
43. (b) G. Kresse and S. Hafner, Phys. Rev. B, 49, 14251 (1994);
44. (c) G. Kresse and J. Furthmüller, Comput. Mater. Sci., 6, 15 (1996).
45. (a) P. E. Blöchl, Phys. Rev. B. 50, 17953 (1994);
46. (b) G. Kresse and J. Joubert, Phys. Rev. B, 59, 1758 (1999).
47. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys., 58, 1200 (1980).
48. P. J. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singhm, and C. Fiolhais, Phys. Rev. B. 44, 6671 (1992).
49. M. T. M. Koper, in Modern Aspects of Electrochemistry, Vol. 36, C. G. Vayenas, B. E. Conway, and R. E. White, Editors, p. 51, Kluwer Academic/Plenum Press, Norwell, MA (2003).
50. P. J. Hay and W. R. Wadt, J. Chem. Phys., 82, 270 (1985).
51. Gaussian 98, Revision A.7, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnjon, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA (1998).
52. P. E. M. Siegbahn, M. R. A. Blomberg, M. Wirstam nee Pavlov, and R. H. Crabtree, J. Biol. Inorg. Chem., 6, 460 (2001).
53. J. R. B. Gomes and F. Illas, Int. J. Mol. Sci., 2, 201 (2001).
54. J. C. Slater, Quantum Theory of Molecules and Solids, Vol. 4. The Self-Consistent Field for Molecules and Solids, McGraw-Hill, New York (1947).
55. V. Fock, Z. Phys., 61, 126 (1930).
56. A. D. Becke, Phys. Rev. A, 38, 3098 (1988).
57. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B, 37, 785 (1988).
58. B. Miehlich, A. Savin, H. Stoll, and H. Preuss, Chem. Phys. Lett., 157, 200 (1989).
59. K. Ataka, T. Yotsuyanagi, and M. Osawa, J. Phys. Chem. Solids, 100, 10664 (1996).
60. P. S. Bagus, C. J. Nelin, W. Müller, M. R. Philpott, and H. Seki, Phys. Rev. Lett., 58, 559 (1987).
61. X. Li and A. A. Gewirth, J. Am. Chem. Soc., 125, 7086 (2003).
62. H. Härle, A. Lehnert, U. Metka, H. R. Volpp, L. Willms, and J. Wolfram, Appl. Phys. B: Lasers Opt., 68, 567 (1999).
63. M. J. Weaver, Surf. Sci., 437, 215 (1999).
64. P. Stampfuß and W. Wenzel, Chem. Phys. Lett., 370, 478 (2003).
65. M. T. M. Koper and R. A. van Santen, J. Electroanal. Chem., 472, 126 (1999).
66. T. Li and P. B. Balbuena, J. Phys. Chem. B, 105, 9943 (2001).
67. X. Lin, N. J. Ramer, A. M. Rappe, K. C. Hass, W. F. Schneider, and B. L. Trout, J. Phys. Chem. B, 105, 7739 (2001).
68. Chemisorption and Reactivity on Supported Clusters and Thin Films, R. Lambert and G. Pacchioni, Editors, NATO ASI Series, Series E: Applied Sciences - Vol. 331, Kluwer Academic Publishers Group, Dordrecht (1996).
69. S. A. Wasileski, M. T. M. Koper, and M. J. Weaver, J. Chem. Phys., 115, 8193 (2001).
70. S. A. Wasileski, M. T. M. Koper, and M. J. Weaver, J. Am. Chem. Soc., 124, 2796 (2002).
71. M. E. Jacox, Vibrationat and Electric Energy Levels of Polyatomic Transient Molecules, AIP, Woodbury, NJ (1994).
72. G. Hübner and E. Roduner, J. Mater. Chem., 9, 409 (1999).
73. N. Kizhakevariam, I. Villegas, and M. J. Weaver, J. Phys. Chem., 99, 7677 (1995).
74. L. P. L. Carrette, K. A. Friedrich, M. Huber, and U. Stimming, Phys. Chem. Chem. Phys., 3, 320 (2001).
75. M. J. Weaver, Appl. Surf. Sci., 67, 147 (1993).
76. C. H. Hamann and W. Vielstich, in Elektrochemie, Wiley-VCH, Weinheim (1998).
77. A. Panchenko, H. Dilger, J. Kerres, M. Hein, A. Ullrich, T. Kaz, and E. Roduner, Phys. Chem. Chem. Phys., 6, 2891 (2004).
78. S. Völkening, K. Bedürftig, K. Jacobi, J. Wintterlin, and G. Ertl, J. Phys. Rev. Lett., 83, 2672 (1999).
79. K. Huber and G. Herzberg, Molecular Spectra and Molecular Structure: Constants of Diatomic Molecules, Vol. 4, Van Nostrand Reinhold, New York (1979).
80. H. Nakatsuji and H. Nakai, Chem. Phys. Lett., 197, 339 (1992).
81. P. H. Krupenie, J. Phys. Chem. Ref. Data, 1, 423 (1972).
82. M. E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, AIP Woodbury, NJ (1994).
83. T. Shimanouchi, Table of Molecular Vibrational Frequencies, Consolidated Vol. 1, NSRDS, NBS-39, Washington, DC (1972).
84. Y. Tarchouna, M. Bahn, N. Jaidane, Z. Ben Lakhdar, and J. P. Flament, J. Chem. Phys., 118, 1189 (2003).