A topological study of the transition states of the hydrogen exchange and dehydrogenation reactions of methane on a zeolite cluster

Journal of Physical Chemistry A

Volumn 105, Issue 29, 2001, Pages 7079-7084

  Okulik, N B ^a   Pis Diez, R ^b   Jubert, A H ^b   Esteves, P M ^c,d   Mota, C J A ^c  

^a UNIVERSIDAD NACIONAL DEL NORDESTE   (Argentina)

^b UNIVERSIDAD NACIONAL DE LA PLATA   (Argentina)

^c FEDERAL UNIVERSITY OF RIO DE JANEIRO   (Brazil)

^d UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; CATALYST ACTIVITY; CHEMICAL BONDS; ELECTRON TRANSITIONS; HYDROGEN; IONIC STRENGTH; PROBABILITY DENSITY FUNCTION; TOPOLOGY; ZEOLITES;

EXCHANGE REACTIONS;

METHANE;

EID: 0035955007     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0046142     Document Type: Article

References (29)

1. Corma, A. Chem. Rev. 1995, 95, 559.
2. Boronat, M.; Viruela, P.; Corma, A. J. Phys. Chem. A 1998, 102, 9863.
3. Blaszkowski, S. R.; van Santen, R. A. Top. Catal. 1997, 4, 145.
4. Rigby, A. M.; Kramer, G. L.; van Santen, R. A. J. Catal. 1997, 170, 1.
5. Kramer, G. J.; van Santen, R. A ; Emeis, C. A.; Novak, A. K. Nature 1993, 363, 529.
6. Blaszkowski, S. R.; Jansen, A. P. J.; Nascimento, M. A. C.; van Santen, R. A. J. Phys. Chem. 1994, 98, 12938.
7. Kramer, G. J.; van Santen, R. A. J. Am. Chem. Soc. 1995, 117, 1766.
8. Kramer, G. J.; van Santen, R. A. Chem. Rev. 1995, 95, 637.
9. van Santen, R. A. Catal. Today 1997, 38, 377.
10. Esteves, P. M.; Nascimento, M. A. C.; Mota, C. J. A. J. Phys. Chem. B 1999, 103, 10417.
11. Wang, L.; Tao, L.; Xie, M.; Xu, G.; Huang, J.; Xu, Y. Catal. Lett. 1993, 21, 35.
12. Lins, J. O. M. A.; Nascimento, M. A. C. J. Mol. Struct. (THEOCHEM) 1996, 371, 237.
13. Kazansky, V. B.; Frash, M. V.; van Santen, R. A. Catal. Lett. 1994, 28, 211.
14. Blaszkowski, S. R.; Jansen, A. P. J.; Nascimento, M. A. C.; van Santen, R. A. J. Phys. Chem. 1994, 98, 11332.
15. Evleth, E. M.; Kassab, E.; Sierra, L. R. J. Phys. Chem. 1994, 98, 1421.
16. (a) Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136 ,864.
17. (b) Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133.
18. (c) Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, 1989.
19. Bader, R. F. W. Atoms in Molecules. A Quantum Theory; Clarendon: Oxford, 1990.
20. Popelier, P. L. A. Atoms in Molecules. An Introduction; Pearson Education: Harlow, U.K., 1999.
21. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
22. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
23. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.;. Cheeseman, J. R; Keith, T.; Petersson, G. A.; Montgomery, J. A ; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision E.1; Gaussian, Inc.: Pittsburgh, PA, 1995.
24. (a) Baker, J. J. Comput. Chem. 1986, 7, 385.
25. (b) Baker, J. J. Comput. Chem. 1987, 8, 563.
26. Blieger-Konig, F. W.; Bader, R. F. W.; Tang, T. H. J. Comput. Chem. 1982, 3, 317.
27. Bader, R. F. W. J. Phys. Chem. A 1998, 102, 7314.
28. Cremer, D.; Kraka, E.; Slee, T. S.; Bader, R. F. W.; Lau, C. D. H.; Nguyen-Dang, T. T.; MacDougall, P. J. J. Am. Chem. Soc. 1983, 105, 5069.
29. Collard, K.; Hall, G. G. Int J. Quantum Chem. 1977, 12, 623.