Theoretical investigations of the oxygen reduction reaction on Pt(111)

ChemPhysChem

Volumn 11, Issue 13, 2010, Pages 2779-2794

  Keith, John A ^a   Jerkiewicz, Gregory ^b   Jacob, Timo ^a  

^a UNIVERSITY OF ULM   (Germany)

^b QUEEN S UNIVERSITY   (Canada)

Author keywords

Computer chemistry; Density functional calculations; Electrochemistry; Electrode potentials; Oxygen reduction

Indexed keywords

COMPUTATION THEORY; CORROSION; DENSITY FUNCTIONAL THEORY; ELECTROCHEMISTRY; ELECTRODES; ELECTROLYTIC REDUCTION; FUEL CELLS; QUANTUM THEORY; RENEWABLE ENERGY RESOURCES; SURFACE REACTIONS;

COMPUTER CHEMISTRY; ELECTROCHEMICAL REACTIONS; ELECTRODE POTENTIALS; ENVIRONMENTAL PARAMETER; OXYGEN REDUCTION; OXYGEN REDUCTION REACTION; RENEWABLE ENERGY SOURCE; THEORETICAL INVESTIGATIONS;

MOLECULAR OXYGEN;

EID: 77956816745     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.201000286     Document Type: Review

References (101)

1. M. J. Buehler, Atomistic Modeling of Materials Failure, Springer, New York,2008.
2. C. J. Cramer, Essentials of Computational Chemistry: Theories and Models, Wiley, New York,2004.
3. D. Frenkel, B. Smit, Understanding Molecular Simulation, Second Edition: From Algorithms to Applications, Academic Press, San Diego,2001.
4. F. Jensen, Introduction to Computational Chemistry, Wiley, New York,2006.
5. T. Pang, An Introduction to Computational Physics, Cambridge University Press, Cambridge,1997.
6. A. Szabo, N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, Dover, Mineola, 1996.
7. R. Adzic in Electrocatalysis (Eds.: J. Lipkowski, P. Ross, Jr.), Wiley-VCH, Weinheim, 1998, pp. 197-242.
8. N. Marković, P. Ross, Jr. in Interfacial Electrochemistry: Theory, Experiments and Applications (Ed.: A. Wieckowski), CRC Press, New York, 1999, pp. 821-841
9. P. Ross, Jr. in Handbook of Fuel Cells: Fundamentals, Technology, Applications (Eds.: W. Vielstich, A. Lamm, H. A. Gasteiger), Wiley-VCH, Weinheim, 2003, pp. 465-480.
10. M. Born, R. Oppenheimer, Ann. Phys. 1927, 389, 457-484.
11. D. R. Hartree, Proc. Cambridge Philos. Soc. 1928, 24, 89-110
12. D. R. Hartree, Proc. Cambridge Philos. Soc. 1928, 24, 111-132.
13. V. Fock, Z. Phys. A 1930, 61, 126-148.
14. P. Hohenberg, W. Kohn, Phys. Rev. 1964, 136, B864.
15. W. Kohn, L. J. Sham, Phys. Rev. 1965, 140, A1133.
16. E. Fermi, Rend. Accad. Naz. Lincei 1927, 6, 602-607
17. L. H. Thomas, Proc. Cambridge Philos. Soc. 1927, 23, 542-548.
18. J. Tao, J. P. Perdew, V. N. Staroverov, G. E. Scuseria, Phys. Rev. Lett. 2003, 91, 146401.
19. J. P. Perdew, A. Ruzsinszky, J. Tao, V. N. Staroverov, G. E. Scuseria, G. I. Csonka, J. Chem. Phys. 2005, 123, 062201.
20. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865.
21. A. D. Becke, Phys. Rev. A 1988, 38, 3098.
22. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, C. Fiolhais, Phys. Rev. B 1992, 46, 6671.
23. J. C. Slater, Quantum Theory of Molecules and Solids, Vol. 4, McGraw-Hill, New York, 1974.
24. S. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 1980, 58, 1200-1211.
25. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785.
26. W. H. Press, S. A. Teukolsky, W. T. Vetterling, B. P. Flannery, Numerical Recipes in Fortran 90, Vol. 2, Cambridge University Press, Cambridge, 1996.
27. G. Henkelman, H. Jönsson, J. Chem. Phys. 2000, 113, 9978.
28. G. Henkelman, B. P. Uberuaga, H. Jönsson, J. Chem. Phys. 2000, 113, 9901.
29. D. Sheppard, R. Terrell, G. Henkelman, J. Chem. Phys. 2008, 128, 134106.
30. C. J. Cramer, D. G. Truhlar, Chem. Rev. 1999, 99, 2161-2200.
31. J. Tomasi, M. Persico, Chem. Rev. 1994, 94, 2027-2094.
32. M. F. Sanner, A. J. Olson, J. Spehner, Biopolymers 1996, 38, 305-320.
33. D. Eisenberg, A. D. McLachlan, Nature 1986, 319, 199-203.
34. M. Cossi, B. Mennucci, R. Cammi, J. Comput. Chem. 1996, 17, 57-73.
35. D. Qiu, P. S. Shenkin, F. P. Hollinger, W. C. Still, J. Phys. Chem. A 1997, 101, 3005-3014.
36. W. C. Still, A. Tempczyk, R. C. Hawley, T. Hendrickson, J. Am. Chem. Soc. 1990, 112, 6127-6129.
37. C. J. Roberts, P. G. Debenedetti, J. Chem. Phys. 1996, 105, 658.
38. R. R. Nazmutdinov, M. S. Shapnik, Electrochim. Acta 1996, 41, 2253-2265.
39. J. W. Halley, P. Schelling, Y. Duan, Electrochim. Acta 2000, 46, 239-245.
40. P. Vassilev, C. Hartnig, M. T. M. Koper, F. Frechard, R. A. van Santen, J. Chem. Phys. 2001, 115, 9815.
41. M. I. Haftel, M. Rosen, Surf. Sci. 2003, 523, 118-124.
42. Y. J. Feng, K. P. Bohnen, C. T. Chan, Phys. Rev. B 2005, 72, 125401.
43. J. R. Kitchin, J. K. Nørskov, M. A. Barteau, J. G. Chen, J. Chem. Phys. 2004, 120, 10240.
44. M. Gunnarsson, Z. Abbas, E. Ahlberg, S. Nordholm, J. Colloid Interface Sci. 2004, 274, 563-578
45. C. D. Taylor, S. A. Wasileski, J. Filhol, M. Neurock, Phys. Rev. B 2006, 73, 165402.
46. T. Jacob, Electrochim. Acta 2007, 52, 2229-2235.
47. J. Rossmeisl, J. K. Nørskov, C. D. Taylor, M. J. Janik, M. Neurock, J. Phys. Chem. B 2006, 110, 21833-21839.
48. T. Jacob, J. Electroanal. Chem. 2007, 607, 158-166.
49. M. T. M. Koper in Modern Aspects of Electrochemistry 36 (Eds.: C. G. Vayenas, B. E. Conway, R. E. White), Springer, New York, 2002, pp. 51-130.
50. M. T. M. Koper, R. A. van Santen, M. Neurock in Catalysis and Electrocatalysis at Nanoparticle Surfaces (Eds.: A. Wieckowski, E. R. Savinova, C. G. Vayenas), Marcel Dekker, Inc. New York, 2003, pp. 1-34.
51. W. Schmickler, Chem. Rev. 1996, 96, 3177-3200
52. W. Schmickler, Annu. Rep. Prog. Chem. Sect. C 1999, 95, 117-162.
53. D. Marx, ChemPhysChem 2006, 7, 1848-1870.
54. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, J. D. Joannopoulos, Rev. Mod. Phys. 1992, 64, 1045.
55. H. J. Monkhorst, J. D. Pack, Phys. Rev. B 1976, 13, 5188.
56. T. Jacob, W. A. Goddard III, ChemPhysChem 2006, 7, 992-1005.
57. T. Jacob, S. Fritzsche, W. Sepp, B. Fricke, J. Anton, Phys. Lett. A 2002, 300, 71-75.
58. T. Jacob, D. Geschke, S. Fritzsche, W.-D. Sepp, B. Fricke, J. Anton, S. Varga, Surf. Sci. 2001, 486, 194-202.
59. J. L. Gland, Surf. Sci. 1980, 93, 487-514.
60. H. Steininger, S. Lehwald, H. Ibach, Surf. Sci. 1982, 123, 1-17.
61. D. H. Parker, M. E. Bartram, B. E. Koel, Surf. Sci. 1989, 217, 489-510.
62. A. Eichler, J. Hafner, Phys. Rev. Lett. 1997, 79, 4481.
63. A. Eichler, F. Mittendorfer, J. Hafner, Phys. Rev. B 2000, 62, 4744.
64. M. Bocquet, J. Cerdà, P. Sautet, Phys. Rev. B 1999, 59, 15437.
65. A. B. Anderson, T. V. Albu, J. Electrochem. Soc. 2000, 147, 4229-4238.
66. T. Li, P. B. Balbuena, J. Phys. Chem. B 2001, 105, 9943-9952.
67. R. A. Sidik, A. B. Anderson, J. Electroanal. Chem. 2002, 528, 69-76.
68. Ž. Šljivančanin, B. Hammer, Surf. Sci. 2002, 515, 235-244.
69. P. B. Balbuena, D. Altomare, L. Agapito, J. M. Seminario, J. Phys. Chem. B 2003, 107, 13671-13680.
70. A. Panchenko, M. T. M. Koper, T. E. Shubina, S. J. Mitchell, E. Roduner, J. Electrochem. Soc. 2004, 151, A2016-A2027.
71. Y. Xu, A. V. Ruban, M. Mavrikakis, J. Am. Chem. Soc. 2004, 126, 4717-4725.
72. Y. Okamoto, Chem. Phys. Lett. 2005, 405, 79-83.
73. J. Roques, A. B. Anderson, J. Fuel Cell Sci. Technol. 2005, 2, 86-93.
74. M. P. Hyman, J. W. Medlin, J. Phys. Chem. B 2006, 110, 15338-15344.
75. T. Jacob, Fuel Cells 2006, 6, 159-181.
76. M. Lischka, C. Mosch, A. Groß, Electrochim. Acta 2007, 52, 2219-2228.
77. L. Qi, J. Yu, J. Li, J. Chem. Phys. 2006, 125, 054701.
78. R. Jinnouchi, A. B. Anderson, Phys. Rev. B 2008, 77, 245417.
79. S. Walch, A. Dhanda, M. Aryanpour, H. Pitsch, J. Phys. Chem. C 2008, 112, 8464-8475.
80. S. A. Wasileski, M. J. Janik, Phys. Chem. Chem. Phys. 2008, 10, 3613-3627.
81. R. B. Getman, W. F. Schneider, A. D. Smeltz, W. N. Delgass, F. H. Ribeiro, Phys. Rev. Lett. 2009, 102, 076101.
82. L. Ou, F. Yang, Y. Liu, S. Chen, J. Phys. Chem. C 2009, 113, 20657-20665.
83. A. Roudgar, M. Eikerling, R. A. van Santen, Phys. Chem. Chem. Phys. 2010, 12, 614-620.
84. Y. Sha, T. H. Yu, Y. Liu, B. V. Merinov, W. A. Goddard, J. Phys. Chem. Lett. 2010, 1, 856-861.
85. B. C. Stipe, M. A. Rezaei, W. Ho, S. Gao, M. Persson, B. I. Lundqvist, Phys. Rev. Lett. 1997, 78, 4410.
86. B. C. Stipe, M. A. Rezaei, W. Ho, Science 1998, 279, 1907-1909
87. W. Ho, Acc. Chem. Res. 1998, 31, 567-573.
88. S. Venkatachalam, T. Jacob in Handbook of Fuel Cells: Advances in Electrocatalysis, Materials, Diagnostics, and Durability, Vol. 5 (Eds.: W. Vielstich, H. A. Gasteiger, H. Yokokawa), Wiley, New York, 2009, pp. 133-151.
89. P. A. Thiel, T. E. Madey, Surf. Sci. Rep. 1987, 7, 211-385.
90. K. C. Neyerlin, W. Gu, J. Jorne, H. A. Gasteiger, J. Electrochem. Soc. 2006, 153, A1955.
91. T. Jacob, W. A. Goddard, J. Am. Chem. Soc. 2004, 126, 9360-9368
92. S. Meng, L. F. Xu, E. G. Wang, S. Gao, Phys. Rev. Lett. 2002, 89, 176104.
93. H. Ogasawara, B. Brena, D. Nordlund, M. Nyberg, A. Pelmenschikov, L. G. M. Pettersson, A. Nilsson, Phys. Rev. Lett. 2002, 89, 276102.
94. B. Ruscic, A. F. Wagner, L. B. Harding, R. L. Asher, D. Feller, D. A. Dixon, K. A. Peterson, Y. Song, X. Qian, C. Ng, J. Phys. Chem. A 2002, 106, 2727-2747.
95. G. Jerkiewicz, G. Vatankhah, J. Lessard, M. P. Soriaga, Y.-S. Park, Electrochim. Acta 2004, 49, 1451-1459.
96. B. E. Conway, G. Jerkiewicz, J. Electroanal. Chem. 1992, 339, 123-146
97. G. Tremiliosi-Filho, G. Jerkiewicz, B. E. Conway, Langmuir 1992, 8, 658-667.
98. B. E. Conway, G. Tremiliosi-Filho, G. Jerkiewicz, J. Electroanal. Chem. 1991, 297, 435-443
99. M. Farebrother, M. Goledzinowski, V. I. Birss, J. Electroanal. Chem. 1991, 297, 469-488.
100. M. Alsabet, M. Grden, G. Jerkiewicz, J. Electroanal. Chem. 2006, 589, 120-127
101. G. Jerkiewicz, M. Alsabet, M. Grden, H. Varela, G. Tremiliosi-Filho, J. Electroanal. Chem. 2009, 625, 172-174.