A density functional study on the effect of the zeolite cavity on its catalytic activity: The dehydrogenation and cracking reactions of isobutane over HZSM-5 and HY zeolites

Chemical Physics Letters

Volumn 418, Issue 4-6, 2006, Pages 368-372

  Milas, Ivan ^a   Nascimento, Marco Antonio Chaer ^a  

^a Instituto de Química   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; BUTANE; CATALYST ACTIVITY; CRACK INITIATION; DEHYDROGENATION; PROBABILITY DENSITY FUNCTION;

20T AND 32T CLUSTERS; CRACKING REACTIONS; ENERGETICS; ZEOLITE CAVITY;

ZEOLITES;

EID: 31044434898     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2005.10.149     Document Type: Article

References (27)

1. J. Weitkamp, and Y. Traa Catal. Today 49 1999 193
2. J. Weitkamp, M. Hunger, and U. Rymsa Micro. Meso. Mater. 48 2001 255
3. I. Milas, and M.A.C. Nascimento Chem. Phys. Lett. 338 2001 67
4. M.S. Pereira, and M.A.C. Nascimento Chem. Phys. Lett. 406 2005 446
5. A.M. Silva, and M.A.C. Nascimento Chem. Phys. Lett. 393 2004 173
6. V.B. Kazansky, M.V. Frash, and R.A. van Santen Appl. Catal. A 146 1996 225
7. M. Boronat, P. Viruela, and A. Corma J. Phys. Chem. 102 1998 9863
8. I. Milas, and M.A.C. Nascimento Chem. Phys. Lett. 373 2003 379
9. P. Sherwood, A.H. de Vries, S.J. Collins, S.P. Greatbanks, N.A. Burton, M.A. Vincent, and I.H. Hillier Farad. Disc. 106 1997 79
10. J.M. Martinez-Magadan, A. Cuan, and M. Castro Int. J. Quant. Chem. 88 2002 750
11. X. Rozanska, R.A. van Santen, T. Demuth, F. Hutschka, and J. Hafner J. Phys. Chem. B 107 2003 1309
12. L. Benco, T. Demuth, J. Hafner, F. Hutschka, and H. Toulhoat J. Chem. Phys. 114 2001 6327
13. 2 v.4.0, Accelrys Inc., San Diego, CA, 2000.
14. Jaguar v.6.0, Schrödinger Inc., Portland, OR, 2005.
15. A.D. Becke Phys. Rev. A 38 1988 3098
16. J.O.M.A. Lins, and M.A.C. Nascimento J. Mol. Struc. (Theochem.) 371 1996 237
17. P.M. Esteves, C.J.A. Mota, and M.A.C. Nascimento J. Phys. Chem. B 103 1999 10417
18. S.A. Zygmunt, R.M. Mueller, L.A. Curtiss, and L.E. Iton J.Mol. Struc. (Theochem.) 430 1998 9
19. F. Eder, M. Stockenhuber, and J.A. Lercher J. Phys. Chem. B 101 1997 5414
20. C.M. Breneman, and K.W. Wiberg J. Comput. Chem. 11 1990 361
21. S. Kotrel, H. Knozinger, and B.C. Gates Micro. Meso. Mater. 48 2001 35
22. E.A. Furtado, Ph.D. Thesis, Instituto de Química, Universidade Federal do Rio de Janeiro, 2005.
23. H.H. Kung, B.A. Williams, S.M. Babitz, J.T. Miller, and R.Q. Snurr Catal. Today 52 1999 91
24. H.H. Kung, B.A. Williams, S.M. Babitz, J.T. Miller, W.O. Haag, and R.Q. Snurr Top. Catal. 10 2000 59
25. T.F. Narbeshuber, A. Brait, K. Seshan, and J.A. Lercher J. Catal. 172 1997 127
26. E.G. Derouane, J.B. Nagy, C. Fernandez, Z. Gabelica, E. Laurentano, and P. Maljea Appl. Catal. 40 1988 L1
27. A. Corma, P.J. Miguel, and A.V. Orchilles J. Catal. 145 1994 171