A periodic density functional theory study of thiophenic derivative cracking catalyzed by mordenite

Journal of Catalysis

Volumn 215, Issue 1, 2003, Pages 20-29

  Rozanska, Xavier ^a   Van Santen, Rutger A ^a   Hutschka, François ^a,b   Hafner, Juergen ^a,c  

^a EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

^b TOTAL   (France)

^c UNIVERSITY OF VIENNA   (Austria)

Author keywords

Cracking; DBT; Desulfurization; DFT calculations; Dibenzothiophene; Mordenite; Quantum chemistry; Thiophene; Zeolite

Indexed keywords

AMPHOLYTE; LITHIUM; PROTON; THIOPHENE DERIVATIVE; ZEOLITE;

ARTICLE; CATALYSIS; CLUSTER ANALYSIS; DESULFURIZATION; ENERGY ABSORPTION; PHASE TRANSITION; PREDICTION; QUALITATIVE ANALYSIS; THEORETICAL MODEL; THEORY;

EID: 0037504207     PISSN: 00219517     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0021-9517(02)00148-3     Document Type: Article

References (67)

1. Knudsen K.G., Cooper B.H., Topsøe H. Appl. Catal. A. 189:1999;205.
2. Takatsuka T., Inoue S.-I., Wada Y. Catal. Today. 39:1997;69.
3. Landau M.V. Catal. Today. 36:1997;393.
4. Landau M.V., Berger D., Herskowitz M. J. Catal. 158:1996;236.
5. Weber T., Prins R., Van Santen R.A. Transition Metal Sulphides, Chemistry and Catalysis. NATO ASI Series 3. 60:1998;Kluwer Academic, Dordrecht.
6. Michaud P., Lemberton J.L., Pérot G. Appl. Catal. A. 169:1998;343.
7. Meille V., Schulz E., Lemaire M., Vrinat M. J. Catal. 170:1997;29.
8. Vasudevan P.T., Fierro J.L.G. Catal. Rev.-Sci. Eng. 38:(2):1996;161.
9. Schweiger H., Raybaud P., Kresse G., Toulhoat H. J. Catal. 207:2002;76.
10. Raybaud P., Hafner J., Kresse G., Kasztelan S., Toulhoat H. J. Catal. 189:2000;129.
11. Raybaud P., Hafner J., Kresse G., Kasztelan S., Toulhoat H. J. Catal. 190:2000;128.
12. Travert A., Dujardin C., Mauge F., Cristol S., Paul J.-F., Payen E., Bougeard D. Catal. Today. 70:2001;255.
13. Byskov L.S., Nørskov J.K., Clausen B.S., Topsøe H. J. Catal. 187:1999;109.
14. Vrinat M.L., Gachet C.G., De Mourgues L. Imelick B., Naccache C., Ben Taarit Y., Vedrine J.C., Coudurier G., Praliaud H. Catalysis by Zeolites. 1980;219 Elsevier, Amsterdam.
15. Cid R., Orellana F., Agudo A.L. Appl. Catal. 32:1987;327.
16. Welters W.J.J., De Beer V.H.J., Van Santen R.A. Appl. Catal. A. 119:1994;253.
17. Welters W.J.J., Vorbeck G., Zandbergen H.W., De Haan J.W., De Beer V.H.J., Van Santen R.A. J. Catal. 150:1994;155.
18. Ono Y. Imelik B., Naccache C., Ben Taarit Y., Vedrine J.C., Coudurier G., Praliaud H. Catalysis by Zeolites. 1980;19 Elsevier, Amsterdam.
19. Garcia C.L., Lercher J.A. J. Mol. Struct. 293:1993;235.
20. Yu S.Y., Li W., Iglesia E. J. Catal. 187:1999;257.
21. Barrer R.M. Zeolite and Clay Minerals as Sorbents and Molecular Sieves. 1978;Academic Press, New York.
22. Van Santen R.A., Kramer G.J. Chem. Rev. 95:1995;637.
23. Van Santen R.A., Rozanska X. Chakraborty A. Molecular Modeling and Theory in Chemical Engineering. Advances in Chemical Engineering. 28:2001;399 Academic Press, New York.
24. Thomas J.M., Thomas W.J. Principles and Practice of Heterogeneous Catalysis. 1997;VCH, Weinheim.
25. Csicsery S.M. Zeolites. 4:1984;202.
26. Chen N.Y., Degnan T.F. Jr., Smith C.M. Molecular Transport and Reaction in Zeolites, Design and Applications of Shape Selective Catalysts. 1994;195 VCH, Weinheim.
27. Fraenkel D., Levy M. J. Catal. 118:1989;10.
28. Tsai T.-C., Liu S.-B., Wang I. Appl. Catal. A. 181:1999;355.
29. Venuto P.B. Micropor. Matter. 2:1994;297.
30. Saintigny X., Van Santen R.A., Clémendot S., Hutschka F. J. Catal. 183:1999;107.
31. Rozanska X., Van Santen R.A., Hutschka F. J. Catal. 200:2001;79.
32. Rozanska X., Saintigny X., Van Santen R.A., Clémendot S., Hutschka F. J. Catal. 208:2002;89.
33. Rozanska X., Saintigny X., Van Santen R.A., Hutschka F. J. Catal. 202:2001;141.
34. Vos A.M., Rozanska X., Schoonheydt R.A., Van Santen R.A., Hutschka F., Hafner J. J. Am. Chem. Soc. 123:2001;2799.
35. Rozanska X., Van Santen R.A., Hutschka F., Hafner J. J. Am. Chem. Soc. 123:2001;7655.
36. Rozanska X., Van Santen R.A., Hutschka F., Hafner J. J. Catal. 205:2002;388.
37. Rozanska X., Van Santen R.A., Hutschka F. Nascimento M.A.C. Theoretical Aspects of Heterogeneous Catalysis. 2001;1 Kluwer Academic, Dordrecht.
38. Rozanska X., Demuth T., Hutschka, Hafner J., Van Santen R.A. J. Phys. Chem. B. 106:2002;3248.
39. Klein H., Kirschhoch C., Fuess H. J. Phys. Chem. 98:1994;12345.
40. Sauer J., Sierka M., Haase F. Truhlar D.G., Morokuma K. Transition State Modeling for Catalysis. ACS Symp. Ser. 721:1999;358 Am. Chem. Society, Washington, DC.
41. Štich I., Gale J.D., Terakura K., Payne M.C. J. Am. Chem. Soc. 121:1999;3292.
42. Kresse G., Hafner J. Phys. Rev. B. 48:1993;13115.
43. Kresse G., Hafner J. Phys. Rev. B. 49:1994;14251.
44. Kresse G., Furthmüller J. Comput. Mater. Sci. 6:1996;15.
45. Kresse G., Furthmüller J. Phys. Rev. B. 54:1996;11169.
46. Perdew J.P., Zunger A. Phys. Rev. B. 23:1981;5048.
47. Perdew J.P., Burke K., Wang Y. Phys. Rev. B. 54:1996;16533.
48. Kresse G., Hafner J. J. Phys. Condens. Mater. 6:1994;8245.
49. Demuth T., Hafner J., Benco L., Toulhoat H. J. Phys. Chem. B. 104:2000;4593.
50. Štich I., Gale J.D., Terakura K., Payne M.C. Chem. Phys. Lett. 283:1998;402.
51. Mills G., Jónsson H., Schenter G.K. Surf. Sci. 324:1995;305.
52. Geobaldo F., Palomino G.T., Bordiga S., Zecchina A., Areán C.O. Phys. Chem. Chem. Phys. 1:1999;561.
53. Barbosa L.A.M.M., Van Santen R.A., Hafner J. J. Am. Chem. Soc. 123:2001;4530.
54. Rice M.J., Chakraborty A.K., Bell A.T. J. Phys. Chem. B. 104:2000;9987.
55. Vayssilov G.N. Nascimento M.A.C. Theoretical Aspects of Heterogeneous Catalysis. 2001;29 Kluwer Academic, Dordrecht.
56. Rozanska X., Van Santen R.A., Hutschka F. J. Phys. Chem. B. 106:2002;4652.
57. Rozanska X., van Santen R.A., Demuth T., Hutschka F., Hafner J. J. Phys. Chem. B. 107:2003;1309.
58. Brønsted N. Chem. Rev. 5:1928;231.
59. Evans M.G., Polaniy N.P. Trans. Faraday Soc. 34:1938;11.
60. Ángyán J.G., Parsons D., Jeanvoine Y. Nascimento M.A.C. Theoretical Aspects of Heterogeneous Catalysis. 2001;77 Kluwer Academic, Dordrecht.
61. Hensen E.J.M., Vissenberg M.J., De Beer V.H.J., Van Veen J.A.R., Van Santen R.A. J. Catal. 163:1996;429.
62. Hensen E.J.M., Brans H.J.A., Lardinois G.M.H.J., De Beer V.H.J., Van Veen J.A.R., Van Santen R.A. J. Catal. 192:2000;98.
63. Neurock M., Van Santen R.A. J. Am. Chem. Soc. 116:1994;4427.
64. Raybaud P., Hafner J., Kresse G., Toulhoat H. Phys. Rev. Lett. 80:1998;1481.
65. Hensen E.J.M., De Beer V.H.J., Van Santen R.A. Weber T., Prins R., van Santen R.A. Transition Metal Sulphides, Chemistry and Catalysis. NATO ASI Series 3. 60:1998;169 Kluwer Academic, Dordrecht.
66. Corma A., Martínez C., Ketley G., Blair G. Appl. Catal. A. 208:2001;135.
67. Bataille F., Lemberton J.L., Pérot G., Leyrit P., Cseri T., Marchal N., Kasztelan S. Appl. Catal. A. 220:2001;191.