Small platinum clusters in zeolites: A density functional study of CO adsorption on electronically modified models

Journal of Physical Chemistry B

Volumn 103, Issue 1, 1999, Pages 216-226

  Ferrari, Anna Maria ^a   Neyman, Konstantin M ^a   Belling, Thomas ^a   Mayer, Markus ^a   Rösch, Notker ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001312609     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp983446z     Document Type: Article

References (87)

1. Gates, B. Catalytic Chemistry, Wiley: New York, 1992.
2. Sachtler, W. M H.; Zhang, Z. Adv. Catal. 1993, 39, 129.
3. Barthomeuf, D. Catal. Rev. 1996, 38, 521.
4. Sachtler, W. M. H. Acc. Chem. Res. 1993, 26, 386.
5. Stakheev, A. Y.; Shpiro, E. S.; Tkachenko, O. P.; Jaeger, N. I.; Schulz-Ekloff, G. J. Catal. 1997, 169, 382.
6. McCarthy, T. J.; Marques, C. M. P.; Treviño, H.; Sachtler, W. M. H. Catal. Lett. 1997, 43, 11.
7. Stakheev, A. Y.; Shpiro, E. S.; Jaeger, N. I.; Schulz-Ekloff, G. Catal. Lett. 1995, 32, 147.
8. Khodakbv, A.; Barbouth, N.; Oudar, J.; Villain, F.; Bazin, D.; Dexpert, H.; Schulz, P. J. Phys. Chem. B 1997, 101, 766.
9. Vaarkamp, M.; Modica, F. S.; Miller, J. T.; Koningsberger, D. C. J. Catal. 1993, 144, 611.
10. Han, W.-J.; Kooh, A. B.; Hicks, R. F. Catal. Lett. 1993, 18, 193.
11. Kappers, M. J.; Van der Maas, J. H. Catal. Lett. 1991, 10, 365.
12. Kazansky, V. B.; Borovkov, V. Y.; Sokolova, M.; Jaeger, N. I.; Schulz-Ekloff, G. Catal. Lett. 1994, 23, 263.
13. Kustov, L. M.; Ostgard, D.; Sachtler, W. M. H. Catal. Lett. 1991, 9, 121.
14. Besoukhanova, C.; Guidot, J.; Barthomeuf, D.; Breysse, M.; Bernard, J. R. J. Chem. Soc., Faraday Trans. 1 1981, 77, 1595.
15. Weber, W. A.; Gates, B. C. J. Phys. Chem. B 1997, 101, 10423.
16. Kawi, S.; Chang, J. R.; Gates, B. C. J. Phys. Chem. 1993, 97, 10599.
17. Kawi, S.; Gates, B. C. J. Phys. Chem. 1995, 99, 8824.
18. Deutsch, S. E.; Miller, J. T.; Tomishige, K.; Iwasawa, Y.; Weber, W. A.; Gates, B. C. J. Phys. Chem. 1996, 100, 13408.
19. Marchese, L.; Boccuzzi, M. R.; Coluccia, S.; Lavagnino, S.; Zecchina, A.; Bonneviot, L.; Che, M. In Structure and Reactivity of Surfaces; Morterra, C., Zecchina, A., Costa, G., Eds.; Studies in Surface Science and Catalysis 48; Elsevier: Amsterdam, 1989; p 653.
20. Barshad, Y.; Zhou, X.; Gulari, E. J. Catal. 1985, 94, 128.
21. Primet, M. J. Catal. 1984, 88, 273.
22. De Mallmann, A.; Barthoumeuf, D. In Zeolites as Catalysts, Sorbents and Detergent Builders; Karge, H. G., Weitkamp, J., Eds.; Studies in Surface Science and Catalysis 46; Elsevier: Amsterdam, 1989; p 429.
23. Shpiro, E. S.; Tuleuova, G. J.; Zaikovskii, V. I.; Tkachenko, O. P.; Vasina, T. V.; Bragin, O. V.; Minachev, K. M. In Zeolites as Catalysts, Sorbents and Detergent Builders; Karge, H. G., Weitkamp, J., Eds.; Studies in Surface Science and Catalysis 46; Elsevier: Amsterdam, 1989; p 143.
24. Stakheev, A. Y.; Sachtler, M. H. J. Chem. Soc., Faraday Trans, 1 1991, 87, 3703.
25. Phuong, T. T.; Massardier, J.; Gallezot, P. J. Catal. 1986, 102, 456.
26. Dunlap, B. I.; Rösch, N. Adv. Quantum Chem. 1990, 21, 317.
27. Rösch, N.; Krüger, S.; Mayer, M.; Nasluzov, V. A. In Recent Development and Applications of Modern Density Functional Theory. Theoretical and Computational Chemistry; Seminario, J. M., Ed.; Elsevier: Amsterdam, 1996; Vol. 4, p 497.
28. Belling, T.; Grauschopf, T.; Krüger, S.; Nörtemann, F.; Staufer, M.; Mayer, M.; Nasluzov, V. A.; Birkenheuer, U.; Rösch, N. ParaGaussl.19; Technische Universität: Munich, 1998.
29. Rösch, N.; Krüger, S.; Belling, T.; Nörtemann, F.; Staufer, M.; Zenger, C.; Grauschopf, T. In HPSC97 - Stand und Perspektiven des Parallelen Höchstleistungsrechnens, Proceedings of the Statustagung des BMBF, Munich, February 1997; Wolf, H., Krahl, R., Eds.; DLR: Berlin; p 165.
30. Belling, T.; Grauschopf, T.; Krüger, S.; Mayer, M.; Nörtemann, F.; Staufer, M.; Zenger, C.; Rösch, N. In High Performance Scientific and Engineering Computing, Proceedings of the First International FORTWIHR Conference, Munich, 1998; Bungartz, H.-J., Durst, F., Zenger, C., Eds.; Lecture Notes in Computational Science and Engineering; Springer: Heidelberg, in press.
31. Belling, T.; Grauschopf, T.; Krüger, S.; Mayer, M.; Nörtemann, F.; Staufer, M.; Zenger, C.; Rösch, N. In High Performance Scientific and Engineering Computing, Proceedings of the First International FORTWIHR Conference, Munich, 1998; Bungartz, H.-J., Durst, F., Zenger, C., Eds.; Lecture Notes in Computational Science and Engineering; Springer: Heidelberg, in press.
32. Gropen, O. J. Comput. Chem. 1987, 8, 982.
33. Chung, S. C.; Krüger, S.; Pacchtoni, G.; Rösch, N. J. Chem. Phys. 1995, 102, 3695.
34. Pacchioni, G.; Chung, S. C.; Krüger S.; Rösch, N. Surf. Sci. 1997, 392, 173.
35. Van Duijneveldt, F. B. IBM Research Report No. RJ 945; IBM Corporation, 1971.
36. Neyman, K. M.; Strodel, P.; Ruzankin, S. P.; Schiensog, N.; Knözinaer, H.; Rösch, N. Catal. Lett. 1995, 31, 273.
37. Veillard, A. Theor. Chim. Acta 1968, 12, 405.
38. Heiz, U.; Vayloyan, A.; Schumacher, E.; Yeretzian, C.; Stener, M.; Gisdakis, P.; Rösch, N. J. Chem. Phys. 1996, 105, 5574.
39. Pople, J. A.; Gill, P. M. W.; Johnson, B. G. Chem. Phys. Lett. 1992, 199, 557.
40. Gill, P. M. W.; Johnson, B. G.; Pople, J. A. Chem. Phys. Lett. 1993, 209, 506.
41. Nasluzov, V. A.; Rösch, N. Chem. Phys. 1996, 210, 413.
42. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
43. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
44. Perdew, J. P. Phys. Rev. B 1986, 33, 8622; 1986, 34, 7406 (E).
45. Perdew, J. P. Phys. Rev. B 1986, 33, 8622; 1986, 34, 7406 (E).
46. Recent Development and Applications of Modern Density Functional Theory. Theoretical and Computational Chemistry; Seminario, J. M., Ed.; Elsevier: Amsterdam, 1996; Vol. 4.
47. Fan, L.; Ziegler, T. J. Chem. Phys. 1991, 95, 7401.
48. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
49. Dai, D.; Balasubramanian, K. J. Chem. Phys. 1995, 103, 648.
50. Wyckoff, R. W. G. Crystal Structures, 2nd ed.; Interscience Publishers: New York, 1965; Vol. 1.
51. Häberlen, O. D.; Chung, S. C.; Stener, M.; Rösch, N. J. Chem. Phys. 1997, 106, 5189.
52. Krüger, S.; Vent, S.; Rösch, N. Ber. Bunsen-Ges. Phys. Chem. 1997, 101, 1640.
53. Pacchioni, G.; Rösch, N. Acc. Chem. Res. 1995, 28, 390.
54. Illas, F.; Zurita, S.; Marquez, A. M.; Rubio, J. Surf. Sci. 1997, 376, 279.
55. Ogletree, D. F.; van Hove, M. A.; Somorjai, G. A. Surf. Sci. 1982, 123, 264.
56. Philipsen, P. H. T.; van Lenthe, E.; Snijders, J. G.; Baerends, E. J. Phys. Rev. B 1997, 56, 13556.
57. Ibach, H.; Mills, D. L. Electronic Energy Loss Spectroscopy and Surface Vibrations; Academic Press: New York, 1982.
58. Sheppard, N.; Nguyen, N. T. Adv. Infrared Roman Spectrosc. 1978, 5, 67.
59. Hayden, B. E.; Bradshaw, A. M. Surf. Sci. 1983, 125, 787.
60. Steineger, H.; Lehwald, S.; Ibach, H. Surf. Sci. 1982, 123, 264.
61. Klünker, C.; Balden, M.; Lehwald, S.; Daum, W. Surf. Sci. 1996, 360, 104.
62. Thiel, P. A.; Behm, R. J.; Norton, P. R.; Ertl, G. J. Chem. Phys. 1983, 78, 7448.
63. Ruett-Robey, J. E.; Doren, D. J.; Chabal, Y. J.; Christman, S. B. Phys. Rev. Lett. 1988, 61, 2779.
64. Brandt, R. K.; Hughes, M. R.; Bourget, L. P.; Truszkowska, K.; Greenler, R. G. Surf. Sci. 1993, 286, 15.
65. Primet, M. J. Catal. 1984, 88, 273.
66. Primet, M.; de Menorval, L. C.; Fraissard, J.; Ito, T. J. Chem. Soc., Faraday Trans. 1 1985, 81, 2867.
67. Bischoff, H.; Jaeger, N. I.; Schulz-Ekloff, G.; Kubelkova, L. J. Mol. Catal. 1993, 80, 95.
68. Huber, K. P.; Herzberg, G. Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979.
69. Blyholder, G. J. Phys. Chem. 1964, 68, 2772.
70. Andzelm, J.; Salahub, D. R. Int. J. Quantum Chem. 1986, 29, 1091.
71. Görling, A.; Ackermann, L.; Lauber, J.; Knappe, P.; Rösch, N. Surf. Sci. 1993, 286, 26.
72. Hu, P.; King, D. A.; Lee, M. H.; Payne, M. C. Chem. Phys. Lett. 1995, 246, 73.
73. Bauschlicher, C. W., Jr.; Bagus, P. S. J. Chem. Phys. 1984, 81, 5889.
74. Pacchioni, G.; Bagus, P. S. J. Chem. Phys. 1990, 93, 1209.
75. Bagus, P. S.; Hermann, K.; Bauschlicher, C. W., Jr. J. Chem. Phys. 1984, 81, 1966.
76. Illas, F.; Zurita, S.; Rubio, J.; Márquez, A. M. Phys. Rev. B 1995, 52, 12372.
77. Bagus, P. S.; Illas, F.; Sousa, C.; Pacchioni, G. In Electronic Properties of Solids using Cluster Models; Kaplan, T. A., Torphe, M. F., Eds.; Fundamental Material Science I; Plenum: New York, 1994.
78. Amos, R. D. Adv. Chem. Phys. 1987, 67, 99.
79. Hermann, K.; Bagus, P. S.; Bauschlicher, C. W., Jr. Phys. Rev. B 1984, 30, 7313.
80. Ferrari, A. M.; Neyman, K.; Rösch, N. Unpublished.
81. Rösch, N.; Trickey, S. B. J. Chem. Phys. 1997, 106, 8940.
82. Barshad, Y.; Zhou, X.; Gulari, E. J. Catal. 1985, 94, 128.
83. Lane, G. S.; Miller, J. T.; Modica, F. S.; Barr, M. K. J. Catal. 1993, 141, 465.
84. Zholobenko, V. L.; Lei, G. D.; Carvill, B. T.; Lerner, B. A.; Sachtler, W. M. H. J. Chem. Soc., Faraday, Trans. 1 1994, 90, 233.
85. Neyman, K. M.; Staufer, M.; Nasluzov, V. A.; Rösch, N. J. Mol. Catal. A 1996, 119, 245.
86. Jansen, A. P. J.; van Santen, R. A. J. Phys. Chem. 1990, 94, 6764.
87. Cotton, F. A.; Wilkinson, G. Advanced Inorganic Chemistry, 4th ed.; Wiley-Interscience: New York, 1980.