Catalytic conversion of hydrocarbons over zeolites from first principles

Computational Materials Science

Volumn 27, Issue 1-2, 2003, Pages 87-95

  Benco, L ^a,b   Demuth, T ^a,c   Hutschka, F ^d  

^a UNIVERSITY OF VIENNA   (Austria)

^b INSTITUTE OF CHEMISTRY   (Slovakia)

^c IFP ENERGIES NOUVELLES   (France)

^d TOTAL   (France)

Author keywords

Ab initio calculations; Catalysis; Hydrocarbon conversion; Zeolites

Indexed keywords

ACTIVATION ENERGY; CATALYTIC CRACKING; CHEMISORPTION; COMPUTER SIMULATION; DESORPTION; OLEFINS; ZEOLITES;

DENSITY FUNCTIONAL THEORY (DFT);

CATALYSIS;

EID: 0037370158     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0927-0256(02)00430-5     Document Type: Conference Paper

References (36)

1. Haag O. Weitkamp J., Karge H.F., Pfeifer H., Hölderich W. Zeolites and Related Microporous Materials: State of the Art 1994. Vol. 84:1994;Elsevier, Amsterdam.
2. Weitkamp J. Solid State Ionics. 131:2000;175.
3. van Santen R.A. J. Mol. Catal. A. 115:1997;405.
4. Kazansky V.B. Catal. Today. 51:1999;419.
5. Kazansky V.B., Frash M.V., van Santen R.A. Appl. Catal. A. 146:1996;225.
6. Corma A., Orchillés A.V. Micropor. Mesopor. Mater. 35:2000;21.
7. Nusterer E., Blöchl P.E., Schwarz K. Chem. Phys. Lett. 253:1996;448.
8. Stich I., Gale J.D., Terakura K., Payne M.C. J. Am. Chem. Soc. 121:1999;3292.
9. Benco L., Demuth T., Hafner J., Hutschka F., Toulhoat H. J. Catal. 205:2002;147.
10. Tanabe K., Hölderich W. Appl. Catal. A. 181:1999;399.
11. Babitz S.M., Williams B.A., Miller J.T., Schnurr R.Q., Haag W.O., Kung H.H. Appl. Catal. A. 179:1999;71.
12. Narbeshuber T.F., Vinek H., Lercher J.A. J. Catal. 157:1995;388.
13. Galli E., Passaglia E., Zanazzi P.F. N. Jb. Miner. Mh. 1982:1982;1145.
14. Benco L., Demuth T., Hafner J., Hutschka F. J. Chem. Phys. 111:1999;7537.
15. Jones R.O., Gunnarsson O. Rev. Mod. Phys. 61:1989;689.
16. Perdew J.P., Chevary A., Vosko S.H., Jackson K.A., Peredsen M.R., Singh D.J., Fiolhais C. Phys. Rev. B. 46:1992;6671.
17. Vanderbilt D. Phys. Rev. B. 41:1990;7892.
18. Kresse G., Hafner J. J. Phys. Cond. Matter. 6:1994;8245.
19. Kresse G., Furthmüller J. Phys. Rev. B. 54:1996;11169.
20. Blöchl P.E. Phys. Rev. B. 50:1994;17953.
21. Kresse G., Joubert D. Phys. Rev. B. 59:1999;1758.
22. Nosè S. J. Chem. Phys. 81:1984;511.
23. Allen M.P., Tildesley D.J. Computer Simulations of Liquids. 1987;Clarendon, Oxford.
24. Demuth T., Benco L., Hafner J., Toulhoat H. J. Phys. Chem. B. 104:2000;4593.
25. Jeanvoine Y., Ángyán J.G., Kresse G., Hafner J. J. Phys. Chem. B. 102:1998;557.
26. Sauer J., Ugliengo P., Garrone E., Saunders V.R. Chem. Rev. 94:1994;2095.
27. Benco L., Demuth T., Hafner J., Hutschka F. Chem. Phys. Lett. 324:2000;373.
28. Benco L., Demuth T., Hafner J., Hutschka F. Chem. Phys. Lett. 330:2000;457.
29. van Santen R.A., Kramer G.J. Chem. Rev. 95:1995;637.
30. Sun M.S., Talu O., Shah D.B. J. Phys. Chem. 100:1996;17276.
31. Denayer J.F., Baron G.V., Martens J.A., Jacobs P.A. J. Phys. Chem. B. 102:1998;3077.
32. Eder E., Lercher J.A. J. Phys. Chem. B. 101:1997;1273.
33. Benco L., Demuth T., Hafner J., Hutschka F., Toulhoat H. J. Chem. Phys. 114:2001;6327.
34. L. Benco, J. Hafner, F. Hutschka, H. Toulhoat, J. Phys. Chem. B, submitted.
35. Dixit L., Prasada Rao T.S.R. J. Chem. Inf. Comput. Sci. 39:1999;218.
36. Benco L., Demuth T., Hafner J., Hutschka F., Toulhoat H. J. Catal. 209:2002;480.