First-principles analysis of elementary steps in the catalytic decomposition of NO by Cu-exchanged zeolites

Journal of Physical Chemistry B

Volumn 101, Issue 22, 1997, Pages 4353-4357

  Schneider, W F ^a   Hass, K C ^a   Ramprasad, R ^b   Adams, J B ^c  

^a FORD RESEARCH LABORATORY   (United States)

^b University of Illinois at Urbana Champaign   (United States)

^c ARIZONA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 5844323592     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp970213j     Document Type: Article

References (61)

1. (a) Duke, C. B., Ed. Surface Science: The First Thirty Years; North-Holland: Amsterdam, 1994.
2. (b) Somorjai, G. A. Introduction to Surface Chemistry and Catalysis; Wiley: New York, 1994.
3. (a) van Santen, R. A. Theoretical Heterogeneous Catalysis; World Scientific: Singapore, 1991.
4. (b) Ruette, F., Ed. Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis; Kluwer: Dordrecht, 1992.
5. (a) Woo, T.; Fan, L.; Ziegler, T. Organometallics 1994, 13, 432, 2252.
6. (b) Fan, L.; Krzywicki, A.; Somogyvari, A.; Ziegler, T. Inorg. Chem. 1996, 35, 4003.
7. (a) White, J. A.; Bird, D. M.; Payne, M. C.; Stich, I. Phys. Rev. Lett. 1994, 73, 1404.
8. (b) Hammer, B.; Scheffler, M.; Jacobsen, K. W.; Nørskov, J. K. Phys. Rev. Lett. 1994, 73, 1400.
9. (a) Kramer, G. J.; van Santen, R. A.; Emeis, C. A.; Nowak, A. K. Nature 1993, 363, 529.
10. (b) Shah, R.; Payne, M. C.; Lee, M.-H.; Gale, J. D. Science 1996, 271, 1395.
11. For reviews, see: (a) Iwamoto, M.; Hamada, H. Catal. Today 1991, 10, 57. (b) Shelef, M. Chem. Rev. 1995, 95, 209. (c) Centi, G.; Perathoner, S. Appl. Catal. A 1995, 132, 179.
12. For reviews, see: (a) Iwamoto, M.; Hamada, H. Catal. Today 1991, 10, 57. (b) Shelef, M. Chem. Rev. 1995, 95, 209. (c) Centi, G.; Perathoner, S. Appl. Catal. A 1995, 132, 179.
13. For reviews, see: (a) Iwamoto, M.; Hamada, H. Catal. Today 1991, 10, 57. (b) Shelef, M. Chem. Rev. 1995, 95, 209. (c) Centi, G.; Perathoner, S. Appl. Catal. A 1995, 132, 179.
14. (a) Li, Y.; Hall, W. K. J. Phys. Chem. 1990, 94, 6145.
15. (b) Li, Y.; Hall, W. K. J. Catal. 1991, 129, 202.
16. (c) Hall, W. K.; Valyon, J. Catal. Lett. 1992, 15, 311.
17. (d) Valyon, J.; Hall, W. K. J. Phys. Chem. 1993, 97, 1204.
18. (a) Lei, G.-D.; Adelman, B. J.; Sárkány, J.; Sachtler, W. M. H. Appl. Catal. B 1995, 5, 245.
19. (b) Beutel, T.; Sárkány, J.; Lei, G. -D.; Yan, J. Y.; Sachtler, W. M. H. J. Phys. Chem 1996, 100, 845.
20. (a) Larsen, S. C.; Aylor, A.; Bell, A. T.; Reimer, J. A. J. Phys. Chem. 1994, 98, 11533.
21. (b) Aylor, A. A.; Larsen, S. C.; Reimer, J. A.; Bell, A. T. J. Catal. 1995, 157, 592.
22. (c) Trout, B. L.; Chakraborty, A. K.; Bell, A. T. J. Phys. Chem. 1996, 100, 17582.
23. (a) Stamler, J. A.; Singel, D. J.; Loscalzo, J. Science 1992, 258, 1898.
24. (b) Averill, B. A. Chem. Rev. 1996, 96, 2951.
25. (a) Schneider, W. F.; Hass, K. C.; Ramprasad, R.; Adams, J. B. J. Phys. Chem. 1996, 100, 6032.
26. (b) Hass, K. C.; Schneider, W. F. J. Phys. Chem. 1996, 100, 9292.
27. (c) Ramprasad, R.; Schneider, W. F.; Hass, K. C.; Adams, J. B. J. Phys. Chem. B 1997, 101, 1940.
28. (a) Yokomichi, Y.; Yamabe, T.; Ohtsuka, H.; Kakumoto, T. J. Phys. Chem. 1996, 100, 14424.
29. (b) Trout, B. L. Chakraborty, A. K.; Bell, A. T. J. Phys. Chem. 1996, 100, 4173.
30. (c) Zhanpeisov, N. U.; Nakatsuji, H.; Hada, M.; Nakai, H.; Anpo, M. Catal. Lett. 1996, 42, 173.
31. (d) Blint, R. J. J. Phys. Chem. 1996, 100, 19518.
32. (a) Schoonheydt, R. A. Catal. Rev. Sci. Eng. 1993, 35, 129.
33. (b) Maxwell, I. E. Adv. Catal. 1982, 31, 1.
34. (a) Dedecek, J.; Sobalík, Z.; Tvaruzková, Z.; Kaucky, D.; Wichterlová, B. J. Phys. Chem. 1995, 99, 16327.
35. (b) Wichterlová, B.; Dedecek, J.; Vondrova, A. J. Phys. Chem. 1995, 99, 1065.
36. (c) Dedecek, J.; Wichterlová, B. J. Phys. Chem. 1994, 98, 5721.
37. Ramprasad, R.; Hass, K. C.; Schneider, W. F.; Adams, J. B. Submitted for publication in J. Phys. Chem.
38. Ziegler, T. Chem. Rev. 1991, 91, 651.
39. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
40. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
41. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
42. In numerous calculations on model Cu systems, we have found the difference in gradient-corrected energies calculated perturbatively or self-consistently to be negligibly small. For the sake of expediency, we used the perturbative approach for the production calculations reported here.
43. (a) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
44. (b) Te Velde, G.; Baerends, E. J. J. Comput. Phys. 1992, 99, 84.
45. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347.
46. Niu, S.; Hall, M. B. J. Phys. Chem. A 1997, 101, 1360.
47. Koshi, M.; Asaba, T. Int. J. Chem. Kinet. 1979, 11, 305.
48. See e.g.: McGlynn, S. P.; Azumi, T.; Kinoshita, M. Molecular Spectroscopy of the Triplet State; Prentice-Hall: Englewood Cliffs, NJ, 1969.
49. (a) Iwamoto, M.; Yahiro, H.; Mizuno, N.; Zhang, W.-X.; Mine, Y.; Furukawa, H.; Kagawa, S. J. Phys. Chem. 1992, 96, 9360.
50. (b) Spoto, G.; Zecchina, A.; Bordiga, S.; Ricchiardi, G.; Martra, G.; Leofanti, G.; Petrini, G. Appl. Catal. B 1994, 3, 151.
51. Schlegel, H. B. Adv. Chem. Phys. 1987, 67, 249.
52. Li, Y.; Armor, J. N. Appl. Catal. 1991, 76, L1.
53. (a) Harata, M.; Jitsukawa, K.; Masuda, H.; Einaga, H. J. Am. Chem. Soc. 1994, 116, 10817.
54. (b) Wei, N.; Murthy, N. N.; Chen, Q.; Zubieta, J.; Karlin, K. D. Inorg. Chem. 1994, 33, 1953.
55. (c) Kitajima, N.; Moro-oka, Y. Chem. Rev. 1994, 94, 737.
56. (a) Melia, T. P. J. Inorg. Nucl. Chem. 1965, 27, 95.
57. (b) Agnew, S. F.; Swanson, B. I.; Jones, L. H.; Mills, R. L. J. Phys. Chem. 1985, 89, 1678.
58. (a) Brown, W. A.; Sharma, R. K.; King, D. A.; Haq, S. 1996, 100, 12559.
59. (b) Brown, W. A.; Gardner, P.; King, D. A. J. Phys. Chem. 1995, 99, 7065.
60. (c) Brown, W. A.; Gardner, P.; Peréz Jigato, M.; King, D. A. J. Chem. Phys. 1995, 102, 7277.
61. Shelef, M.; Graham, G. W. Catal. Rev. Sci. Eng. 1994, 36, 433.