On the mechanism of low-temperature water gas shift reaction on copper

Journal of the American Chemical Society

Volumn 130, Issue 4, 2008, Pages 1402-1414

  Gokhale, Amit A ^a   Dumesic, James A ^a   Mavrikakis, Manos ^a  

^a University of Wisconsin Madison   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; DENSITY FUNCTIONAL THEORY; MATHEMATICAL MODELS; REACTION RATES; REDOX REACTIONS; THERMOCHEMISTRY;

CARBOXYL-MEDIATED ROUTES; REACTION PATHS; REACTIVE INTERMEDIATES; WATER GAS SHIFT REACTION (WGSR);

COPPER COMPOUNDS;

CARBON DIOXIDE; CARBOXYL GROUP; COPPER; OXYGEN; WATER;

ARTICLE; CHEMICAL REACTION; CHEMICAL REACTION KINETICS; DENSITY FUNCTIONAL THEORY; ENERGY TRANSFER; GAS; HYDROGENATION; LOW TEMPERATURE; MODEL; OXIDATION REDUCTION REACTION; REACTION ANALYSIS; THERMAL ANALYSIS;

EID: 38649129391     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0768237     Document Type: Article

References (89)

1. Askgaard, T. S.; Nørskov, J. K.; Ovesen, C. V.; Stoltze, P. J. Catal. 1995, 156, 229.
2. Rozovskii, A. Y.; Lin, G. I. Top. Catal. 2003, 22, 127.
3. Kurz, E. A.; Hudson, J. B. Surf. Sci. 1988, 195, 15.
4. Velu, S.; Suzuki, K.; Kapoor, M. P.; Ohashi, F.; Osaki, T. Appl. Catal., A 2001, 213, 47.
5. Choi, Y.; Stenger, H. G. Appl. Catal., B 2002, 38, 259.
6. Geissler, K.; Newson, E.; Vogel, F.; Truong, T.-B.; Hottinger, P.; Wokaun, A. Phys. Chem. Chem. Phys. 2001, 3, 289.
7. Carstensen, J. H.; Hansen, J. B.; Pedersen, P. S. Ammonia Plant Saf. 1991, 31, 113.
8. Ruettinger, W.; Ilinich, O.; Farrauto, R. J. J. Power Sources 2003, 118, 61.
9. Godat, J.; Marechal, F. J. Power Sources 2003, 118, 411.
10. Koryabkina, N. A.; Phatak, A. A.; Ruettinger, W. F.; Farruto, R. J.; Rebeiro, F. H. J. Catal. 2003, 217, 233.
11. Zalc, J. M.; Sokolovskii, V.; Loeffler, D. G. J. Catal. 2002, 206, 169.
12. Cortright, R. D.; Davda, R. R.; Dumesic, J. A. Nature 2002, 418, 964.
13. Liu, P.; Rodriguez, J. A. J. Chem. Phys. 2007, 126, 164705.
14. Rodriguez, J. A.; Liu, P.; Hrbek, J.; Evans, J.; Perez, M. Angew. Chem., Int. Ed. 2007, 46, 1329.
15. Chorkendorff, I.; Niemantsverdriet, H. Concepts of Modern Catalysis and Kinetics; Wiley-VCH: Weinheim, Germany, 2003.
16. Ovesen, C. V.; Stoltze, P.; Nørskov, J. K.; Campbell, C. T. J. Catal. 1992, 134, 445.
17. Ovesen, C. V.; Clausen, B. S.; Hammershøi, B. S.; Steffensen, G.; Askgaard, T.; Chorkendorff, I.; Nørskov, J. K.; Rasmussen, P. B.; Stoltze, P.; Taylor, P. J. Catal. 1996, 158, 170.
18. Campbell, C. T.; Ernst, K. H. Surface science of catalysis: In situ probes and reaction kinetics; Dwyer, D. J., Hoffmann, F. M., Eds.; ACS Symposium Series 482; American Chemical Society: Washington, DC, 1992; p 130.
19. Grenoble, D. C.; Estadt, M. M.; Ollis, D. F. J. Catal. 1981, 67, 90.
20. Ovesen, C. V.; Clausen, B. S.; Schiotz, J.; Stolze, P.; Topsøe, H.; Nørskov, J. K. J. Catal. 1997, 168, 133.
21. Campbell, C. T.; Daube, K. A. J. Catal. 1987, 104, 109.
22. Campbell, C. T.; Koel, B. E.; Daube, K. A. J. Vac. Sci. Technol., A 1987, 5, 810.
23. Ernst, K.-H.; Campbell, C. T.; Moretti, G. J. Catal. 1992, 134, 66.
24. Hinrichsen, O.; Genger, T.; Muhler, M. Stud. Surf. Sci. Catal. 2000, 130, 3825.
25. Xue, E.; O'Keeffe, M.; Ross, J. R. H. Catal. Today 1996, 30, 107.
26. Capek, P.; Klusacek, K. Catal. Today 1994, 20, 367.
27. Nakamura, J.; Cambell, J. M.; Campbell, C. T. J. Chem. Soc., Faraday Trans. 1990, 86, 2725.
28. Chen, C.-S.; Cheng, W.-H.; Lin, S.-S. Appl. Catal., A 2003, 238, 55.
29. Chen, C.-S.; Cheng, W.-H. Catal. Lett. 2002, 83, 121.
30. Tserpe, E.; Waugh, K. C. Stud. Surf. Sci. Catal. 1997, 109, 401.
31. Shido, T.; Iwasawa, Y. J. Catal. 1993, 140, 575.
32. Campbell, C. T. Promoters and Poisons in the Water-Gas Shift Reaction. In The Chemical Physics of Solid Surfaces and Heterogeneous Catalysis; King, D. A., Woodruff, D. P., Eds.; Elsevier: Amsterdam, 1993; Vol. 6; p 287.
33. Yoshihara, J.; Parker, S.; Schafer, A.; Campbell, C. T. Catal. Lett. 1995, 31, 313.
34. Yoshihara, J.; Campbell, C. T. J. Catal. 1996, 161, 776.
35. Wang, G.; Jiang, L.; Cai, Z.; Pan, Y.; Zhao, X.; Huang, W.; Xie, K.; Li, Y.; Sun, Y.; Zhong, B. J. Phys. Chem. B 2003, 107, 557.
36. Jakdetchai, O.; Nakajima, T. J. Mol. Struct.: THEOCHEM 2002, 619, 51.
37. Herwijnen, T. V.; Jong, W. A. D. J. Catal. 1980, 63, 94.
38. Herwijnen, T. V.; Jong, W. A. D. J. Catal. 1980, 63, 83.
39. Fujitani, T.; Choi, Y.; Sano, M.; Kushida, Y.; Nakamura, J. J. Phys. Chem. B 2000, 104, 1235.
40. Hayden, B. E.; Prince, K.; Woodruff, D. P.; Bradshaw, A. M. Surf. Sci. 1983, 133, 589.
41. Sexton, B. A.; Huges, A. E.; Avery, N. R. Surf. Sci. 1985, 155, 366.
42. Dubois, L. H.; Ellis, T. H.; Zegarski, B. R.; Kevan, S. D. Surf. Sci. 1986, 172, 385.
43. Crapper, M. D.; Riley, C. E.; Woodruff, D. P.; Puschmann, A.; Haase, J. Surf. Sci. 1986, 171, 1.
44. Laine, R. M.; Crawford, E. J. J. Mol. Catal. 1988, 44, 357.
45. Rice, S. F.; Steeper, R. R.; Aiken, J. D. J. Phys. Chem. A 1998, 102, 2673.
46. Darensbourg, D. J.; Froelich, J. A. J. Am. Chem. Soc. 1977, 99, 4727.
47. Dumesic, J. A.; Rudd, D. F.; Aparicio, L. M.; Rekoske, J. E.; Trevino, A. A. The Microkinetics of Heterogeneous Catalysis; American Chemical Society: Washington, DC, 1993.
48. Cortright, R. D.; Dumesic, J. A. Adv. Catal. 2001, 46, 161.
49. Gokhale, A. A.; Kandoi, S.; Greeley, J. P.; Dumesic, J. A.; Mavrikakis, M. Chem. Eng. Sci. 2004, 59, 4679.
50. Hammer, B.; Hansen, L. B.; Nørskov, J. K. Phys. Rev. B 1999, 59, 7413.
51. Greeley, J.; Nørskov, J. K.; Mavrikakis, M. Annu. Rev. Phys. Chem. 2002, 53, 319.
52. Neugebauer, J.; Scheffler, M. Phys. Rev. B 1992, 46, 16067.
53. Bengtsson, L. Phys. Rev. B 1999, 59, 12301.
54. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892.
55. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133.
56. Chadi, D. J.; Cohen, M. L. Phys. Rev. B 1973, 8, 5747.
57. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671.
58. White, J. A.; Bird, D. M.; Payne, M. C.; Stich, I. Phys. Rev. Lett. 1994, 73, 1404.
59. CRC Handbook of Chemistry and Physics, 76th ed.; CRC Press: New York, 1996.
60. Henkelman, G.; Uberuaga, B. P.; Jónsson, H. J. Chem. Phys 2000, 113, 9901.
61. Jonsson, H. J.; Mills, G.; Jacobsen, K. W. In Classical and Quantum Dynamics in Condensed Phase Simulations; World Scientific: Singapore, 1998.
62. Henkelman, G.; Jónsson, H. J. Chem. Phys. 2000, 113, 9978.
63. Greeley, J.; Mavrikakis, M. Surf. Sci. 2003, 540, 215.
64. Stewart, W. E.; Caracotsios, M.; Sorensen, J. P. AlChE J. 1992, 38, 641.
65. Kammler, T.; Küppers, J. J. Chem. Phys. 1999, 111, 8115.
66. Greeley, J.; Mavrikakis, M. J. Catal. 2002, 208, 291.
67. Gokhale, A. A.; Huber, G. W.; Dumesic, J. A.; Mavrikakis, M. J. Phys. Chem. B 2004, 108, 14062.
68. Gomes, J. R. B.; Gomes, J. A. N. F.; Illas, F. Surf. Sci. 1999, 443, 165.
69. Koper, M. T. M.; van Santen, R. A. J. Electroanal. Chem. 1999, 472, 126.
70. Lamont, C. L.; Persson, B. N. J.; Williams, G. P. Chem. Phys Lett. 1995, 243, 429.
71. Lee, G.; Plummer, E. W. Surf. Sci. 2002, 498, 229.
72. Xu, Y.; Mavrikakis, M. Surf. Sci. 2001, 494, 131.
73. Zhang, C. J.; Baxter, R. J.; Hu, P.; Alavi, A.; Lee, M.-H. J. Chem. Phys. 2001, 115, 5272.
74. Hammer, B.; Nørskov, J. K. In Chemisorption and Reactivity on Supported Clusters and Thin Films; Lambert, R. M., Pacchioni, G., Eds.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1997; Vol. 331, pp 285-352.
75. Kirstein, W.; Krüger, B.; Thieme, F. Surf. Sci. 1986, 176, 505.
76. Bönicke, I.; Kirstein, W.; Spinzig, S.; Thieme, F. Surf. Sci. 1994, 313, 231.
77. Sault, A. G.; Madix, R. J. J. Phys. Chem. 1986, 90, 4723.
78. Xu, Y.; Mavrikakis, M. Surf. Sci. 2003, 538, 219.
79. Kandoi, S.; Gokhale, A. A.; Grabow, L. C.; Dumesic, J. A.; Mavrikakis, M. Catal. Lett. 2004, 93, 93.
80. Habraken, F. H. P. M.; Mesters, C. M. A. M.; Bootsma, G. A. Surf. Sci. 1980, 97, 264.
81. Habraken, F. H. P. M.; Kieffer, E. P.; Bootsma, G. A. Surf. Sci. 1979, 83, 45.
82. Waugh, K. C. Catal. Today 1999, 53, 161.
83. Stromquist, J.; Bengtsson, L.; Persson, M.; Hammer, B. Surf. Sci. 1998, 397, 382.
84. Nerlov, J.; Chorkendorff, I. J. Catal. 1999, 181, 271.
85. Yatsu, T.; Nishimura, H.; Fujitani, T.; Nakamura, J. J. Catal. 2000, 191, 423.
86. Lindstrom, B.; Pettersson, L. J. Int. J. Hydrogen Energy 2001, 26, 923.
87. Yamamoto, S.; Andersson, K.; Bluhm, H.; Ketteler, G.; Starr, D. E.; Schiros, T.; Ogasawara, H.; Pettersson, L. G. M.; Salmeron, M.; Nilsson, A. J. Phys. Chem. C 2007, 111, 7848.
88. Andersson, K.; Ketteler, G.; Bluhm, H.; Yamamoto, S.; Ogasawara, H.; Pettersson, L. G. M.; Salmeron, M.; Nilsson, A. J. Phys. Chem. C 2007, 111, 14493.
89. Campbell, C. T. J. Catal. 2001, 204, 520.