A density functional study on the nature of the adsorption complex between isobutane and H-ZSM5 and its implication for the mechanism of activation of alkane molecules over H-ZSM5 zeolite

Applied Catalysis A: General

Volumn 336, Issue 1-2, 2008, Pages 17-22

  Milas, Ivan ^a   Silva, Alexander Martins ^a   Nascimento, Marco Antonio Chaer ^a  

^a FEDERAL UNIVERSITY OF RIO DE JANEIRO   (Brazil)

Author keywords

Adsorption complex; DFT calculations; Exchange reaction; Isobutane; Zeolites

Indexed keywords

ACTIVATION ENERGY; ADSORPTION; CHEMICAL SHIFT; DEHYDROGENATION; DENSITY FUNCTIONAL THEORY; ZEOLITES;

ADSORPTION COMPLEX; CHEMICAL EXCHANGE REACTIONS; EXCHANGE REACTION;

BUTANE;

EID: 38949212211     PISSN: 0926860X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apcata.2007.08.034     Document Type: Article

References (28)

1. Boronat M., Viruela P., and Corma A. J. Phys. Chem. A 102 (1998) 9863
2. Sommer J., Habenmacher D., Jost R., Sassi A., Stepanov A.G., Luzgin M.V., Freude D., Ernst H., and Martens J. J. Catal. 181 (1999) 285
3. Truitt M.J., Toporek S.S., Rovira-Hernandez R., Hatcher K., and White J.L. J. Am. Chem. Soc. 126 (2004) 11144
4. Truitt M.J., Toporek S.S., Rovira-Truitt R., and White J.L. J. Am. Chem. Soc. 128 (2006) 1847
5. Sremaniak L.S., Whitten J.L., Truitt M.J., and White J.L. J. Phys. Chem. B 110 (2006) 20762
6. Blaszkowski S.R., Nascimento M.A.C., and van Santen R.A. J. Phys. Chem. 98 (1994) 12938
7. Blaszkowski S.R., Nascimento M.A.C., and van Santen R.A. J. Phys. Chem. 100 (1996) 3463
8. Lins J.O.M.A., and Nascimento M.A.C. J. Mol. Struct. (Theochem) 371 (1996) 237
9. Zygmunt S.A., Curtiss L.A., Zapol P., and Iton L.E. J. Phys. Chem. B 104 (2000) 1944
10. Kazansky V.B., Frash M.V., and van Santen R.A. Appl. Catal. A 146 (1996) 225
11. Milas I., and Nascimento M.A.C. Chem. Phys. Lett. 373 (2003) 379
12. Furtado E.A., Milas I., Lins J.O.M.A., and Nascimento M.A.C. Phys. Stat. Sol. A 187 (2001) 275
13. Vollmer J.M., and Truong T.N. J. Phys. Chem. B 104 (2000) 6308
14. Kramer G.J., and van Santen R.A. J. Am. Chem. Soc. 117 (1995) 1766
15. Milas I., and Nascimento M.A.C. Chem. Phys. Lett. 418 (2006) 368
16. 2 v.4.0, Accelrys Inc., San Diego, CA, 2000.
17. Derouane E.G., and Hubert R.A. Chem. Phys. Lett. 132 (1986) 315
18. Fripiat J.G., Andre F.B., Andre J.M., and Derouane E.G. Zeolites 3 (1986) 309
19. JAGUAR v.6.0, Schrödinger Inc., Portland, OR, 2005.
20. Xu X., and Goddard III W.A. Proc. Natl. Acad. Sci. U.S.A. 101 (2004) 2673
21. Zygmunt S.A., Mueller R.M., Curtiss L.A., and Iton L.E. J. Mol. Struct. (Theochem) 430 (1998) 9
22. Eder F., Stockenhuber M., and Lercher J.A. J. Phys. Chem. B 101 (1997) 5414
23. Yanping S., and Brown T.C. J. Catal. 194 (2000) 301
24. Papp H., Hinsen W., Do N.T., and Bearns M. Thermochim. Acta 82 (1984) 137
25. Kramer G.J., van Santen R.A., Emeis C.A., and Nowak A.K. Nature 363 (1993) 529
26. van Santen R.A., and Kramer G.J. Chem. Rev. 95 (1995) 637
27. Kramer G.J., and van Santen R.A. J. Am. Chem. Soc. 115 (1993) 2887
28. Luo Y.R. Handbook of Bond Dissociation Energies in Organic Compounds (2003), CRC Press, New York