Free and zeolite-supported hexarhodium clusters with light impurity atoms

Journal of Physical Chemistry B

Volumn 108, Issue 1, 2004, Pages 180-192

  Vayssilov, Georgi N ^a   Rösch, Notker ^b  

^a UNIVERSITY OF SOFIA   (Bulgaria)

^b TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CALCULATIONS; CARBON; CARRIER CONCENTRATION; HYDROGEN; IMPURITIES; MOLECULAR STRUCTURE; OXIDATION; OXYGEN; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; RHODIUM COMPOUNDS;

CHARGE DISTRIBUTION; ELECTRON DENSITY DISTRIBUTION; HYDROXYL GROUPS; LIGHT IMPURITY ATOMS; ZEOLITE SUPPORTED HEXARHODIUM CLUSTERS;

ZEOLITES;

EID: 1642480040     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp036241l     Document Type: Article

References (66)

1. Metal Clusters in Catalysis; Gates, B. C., Guczi, L., Knözinger H., Eds.; Elsevier: Amsterdam, 1986.
2. Weber, W. A.; Gates, B. C. J. Phys. Chem. B 1997, 101, 10423.
3. Barthomeuf, D. Catal. Rev. 1996, 38, 521.
4. (a) Sachtler, W. M. H. Acc. Chem. Res. 1993, 26, 383.
5. (b) Sachtler, W. M. H.; Zhang, Z. Adv. Catal. 1993, 39, 129.
6. Shen, G. C.; Liu, A. M.; Shido, T.; Ichikawa, M. Top. Catal. 1995, 2, 141.
7. Gates, B. C. Chem. Rev. 1995, 95, 511.
8. Alexeev, O.; Gates, B. C. Top. Catal. 2000, 10, 273.
9. Kubelkova, L.; Vylita, J.; Brabec, L.; Drozdova, L.; Bolom, T.; Novakova, J.; Schulz-Ekloff, G.; Jaeger, N. I. J. Chem. Soc., Faraday Trans. 1996, 92, 2035.
10. Kawi, S.; Gates, B. C. J. Phys. Chem. 1995, 99, 8824.
11. Kawi, S.; Chang, J.-R.; Gates B. C. J. Phys. Chem. 1993, 97, 10599.
12. Alexeev, O.; Panjabi, G.; Gates, B. C. J. Catal. 1998, 173, 196.
13. Deutsch, S. E.; Mestl, G.; Knözinger, H.; Gates, B. C. J. Phys. Chem. B 1997, 101, 1374.
14. Ferrari, A. M.; Neyman, K. M.; Mayer, M.; Staufer, M.; Gates, B. C.; Rösch, N. J. Phys. Chem. B 1999, 103, 5311.
15. Goellner, J. F.; Neyman, K. M.; Mayer, M.; Nörtemann, F.; Gates, B. C.; Rösch, N. Langmuir 2000, 16, 2736.
16. Beutel, T.; Kawi, S.; Purnell, S. K.; Knözinger, H.; Gates, B. C. J. Phys. Chem. 1993, 97, 7284.
17. Gates, B. C. In Catalysis by Di- and Polynuclear Metal Cluster Complexes; Adams, R. D., Cotton, F. A., Eds.; VCH: Weinheim, 1998; p 509.
18. Pacchioni, G.; Krüger, S.; Rösch, N. In Metal Clusters in Chemistry; Braunstein P., Oro, L. A., Raithby, P. R., Eds.; Wiley-VCH: Weinteim, 1999; p 1392.
19. Giordano, L.; Pacchioni, G.; Illas, F.; Rösch, N. Surf. Sci. 2002, 499, 73.
20. (a) Frank, M.; Kühnemuth, R.; Bäumer, M.; Freund, H.-J. Surf. Sci. 2000, 454-456, 968.
21. (b) Frank, M.; Bäumer, M. Phys. Chem. Chem. Phys. 2000, 2, 3723.
22. (c) Frank, M.; Bäumer, M.; Kühnemuth, R.; Freund, H.-J. J. Phys. Chem. B 2001, 105, 8569.
23. Vayssilov, G. N.; Gates, B. C.; Rösch, N. Angew. Chem., Int. Ed. Eng. 2003, 42, 1391.
24. Dunlap, B. I.; Rösch, N. Adv. Quantum Chem. 1990, 21, 317.
25. 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.
26. Belling, T.; Grauschopf, T.; Krüger, S.; Mayer, M.; Nörtemann, F.; Staufer, M.; Zenger, C.; Rösch, N. In High Performance Scientific and Engineering Computing, Lecture Notes in Computational Science and Engineering; Bungartz, H.-J., Durst, F., Zenger, C., Eds.; Springer: Heidelberg, 1999; Vol. 8, p 439.
27. Belling, T.; Grauschopf, T.; Krüger, S.; Nörtemann, F.; Staufer, M.; Mayer, M.; Nasluzov, V. P.; Birkenheuer, U.; Hu, A.; Matveev, A. V.; Rösch, N. ParaGauss; Technische Universität München, 1999; version 2.1.
28. (a) Becke, A. D. Phys. Rev. A 1988, 38, 3098.
29. (b) Perdew, J. P. Phys. Rev. B 1986, 33, 8822
30. 1986, 34, 7406.
31. (a) Van Duijneveldt, F. B. IBM Res. Report RJ 1971, 945.
32. (b) Gaussian Basis Sets for Molecular Calculations; Huzinaga, S., Ed.; Elsevier: Amsterdam, 1984.
33. (c) Veillard, A. Theor. Chim. Acta 1968, 12, 405.
34. (d) Strodel, P.; Neyman, K. M.; Knözinger, H.; Rösch, N. Chem. Phys. Lett. 1995, 240, 542.
35. (e) Ferrari, A. M.; Neyman, K. M.; Rösch, N. J. Phys. Chem. B 1997, 101, 9292.
36. Gropen, O. J. Comput. Chem. 1987, 8, 982.
37. Häberlen, O. D.; Rösch, N. Chem. Phys. Lett. 1992, 199, 491.
38. Douglas, M.; Kroll, N. M. Ann. Phys. 1994, 82, 89.
39. Hess, B. A. Phys. Rev. A 1986, 33, 3742.
40. Nasluzov, V. A.; Rösch, N. Chem. Phys. 1996, 210, 413.
41. Nörtemann, F. Dissertation, Technische Universität München, 1998.
42. (a) Vayssilov, G. N.; Lercher, J. A.; Rösch, N. J. Phys. Chem. B 2000, 104, 8614.
43. (b) Groellner, J. F.; Gates, B. C.; Vayssilov, G. N.; Rösch, N. J. Am. Chem. Soc. 2000, 122, 8056.
44. (c) Vayssilov, G. N.; Rösch, N. J. Phys. Chem. B 2001, 105, 4277.
45. (d) Vayssilov, G. N.; Rösch, N. J. Catal. 1999, 186, 423.
46. (e) Vayssilov, G. N.; Rösch, N. Phys. Chem. Chem. Phys. 2002, 4, 146.
47. Loewenstein, W. Am. Mineral. 1954, 39, 92.
48. Olson, D. H. Zeolites 1995, 15, 439.
49. Klinowski, J.; Ramdas, S.; Thomas, J. M. J. Chem. Soc., Faraday Trans. 2 1982, 78, 1025.
50. 6 clusters. Samples with higher coordination numbers contained larger Rh particles that are not relevant to the present study.
51. Teo, B. K. Acc. Chem. Res. 1980, 13, 412.
52. (b) Teo, B. K.; Lee, P. A.; Simons, A. L.; Eisenberger, P.; Kincaid, B. M. J. Am. Chem. Soc. 1977, 99, 3854.
53. Xiao, C.; Krüger, S.; Rösch, N. Int. J. Quantum Chem. 1999, 74, 405.
54. Görling, A.; Trickey, S. B.; Gisdakis, P.; Rösch, N. In Topics in Organometallic Chemistry; Brown, J., Hofmann, P., Eds.; Springer: Heidelberg, 1999; Vol. 4, p 109.
55. (a) Lacaze-Dufour, C.; Mineva, T.; Russo, N. Int. J. Quantum Chem. 2001, 85, 162.
56. (b) Mineva, T.; Russo, N.; Freund, H.-J. J. Phys. Chem. A 2001, 105, 10723.
57. (c) Chien, C.-H.; Blaisten-Barojas, E.; Pederson, M. R. Phys. Rev. A 1998, 58, 2196.
58. Giordano, L.; Pacchioni, G.; Ferrari, A. M.; Illas, F.; Rösch, N. Surf. Sci. 2001, 473, 213.
59. Pacchioni, G.; Rösch, N. Acc. Chem. Res. 1995, 28, 390.
60. Gisdakis, P.; Antonczak, S.; Rösch, N. Organometallics 1999, 18, 5044.
61. (a) Hadjiivanov, K. I.; Vayssilov, G. N. Adv. Catal. 2002, 47, 307.
62. (b) Zaki, M.; Kunzmann, G.; Gates, B. C.; Knözinger, H. J. Phys. Chem. 1987, 9, 1, 1486.
63. (c) Basu, P.; Panayotov, D.; Yates, J. T., Jr. J. Am. Chem. Soc. 1988, 110, 2074.
64. (d) Miessner, H.; Burkhardt, I.; Gutschick, D.; Zecchina, A.; Morterra, C.; Spoto, G. J. Chem. Soc., Faraday Trans. 1 1989, 85, 2113.
65. Vayssilov, G. N.; Rösch, N. J. Am. Chem. Soc. 2002, 124, 3783.
66. Gates, B. C. Catalytic Chemistry; Wiley: New York, 1992.