A theoretical investigation into the thiophene-cracking mechanism over pure Brønsted acidic zeolites

Journal of Catalysis

Volumn 253, Issue 1, 2008, Pages 212-220

  Li, Bingrui ^a   Guo, Wenping ^a,b   Yuan, Shuping ^b,c   Hu, Jia ^a,b   Wang, Jianguo ^b   Jiao, Haijun ^b,d  

^a LANZHOU UNIVERSITY   (China)

^b INSTITUTE OF COAL CHEMISTRY   (China)

^c The Growing Base for State Key Laboratory   (China)

^d LEIBNIZ INSTITUT FÜR KATALYSE E V AN DER UNIVERSITÄT ROSTOCK   (Germany)

Author keywords

Acidic zeolites; Density functional theory; Mechanism; Thiophene cracking

Indexed keywords

CRACK INITIATION; DENSITY FUNCTIONAL THEORY; ORGANIC ACIDS; SUBSTITUTION REACTIONS;

ACIDIC ZEOLITES; THIOPHENE CRACKING;

THIOPHENE;

EID: 36848999257     PISSN: 00219517     EISSN: 10902694     Source Type: Journal    
DOI: 10.1016/j.jcat.2007.10.006     Document Type: Article

References (42)

1. Albro T.G., Dreifuss P.A., and Wormsbecher R.F. J. High Res. Chromatogr. 16 (1993) 13
2. Cheng W.C., Kim G., Peters A.W., Zhao X., Rajagopalan K., Ziebarth M.S., and Pereira C.J. Catal. Rev.-Sci. Eng. 40 (1998) 39
3. Yin C., Zhu G., and Xia D. Am. Chem. Soc. Prepr. Div. Pet. Chem. 47 (2002) 391
4. Yin C., Zhu G., and Xia D. Am. Chem. Soc. Prepr. Div. Pet. Chem. 47 (2002) 398
5. Landau M., Berger D., and Herskowitz M. J. Catal. 158 (1996) 236
6. Landau M. Catal. Today 36 (1997) 393
7. Michaud P., Lemberton J., and Perot G. Appl. Catal. A 169 (1998) 343
8. Garcia C.L., and Lercher J.A. J. Phys. Chem. 96 (1992) 2669
9. Garcia C.L., and Lercher J.A. J. Mol. Struct. 293 (1993) 235
10. Welters W.J.J., Vorbeck G., Zandbergen H.W., Dehaan J.W., Debeer V.H.J., and Van Santen R.A. J. Catal. 150 (1994) 155
11. Yu S.Y., Li W., and Iglesia E. J. Catal. 187 (1999) 257
12. Yu S.Y., Garcia-Martinez J., Li W., Meitznerb G.D., and Iglesia E. Phys. Chem. Chem. Phys. 4 (2002) 1241
13. Welters W.J.J., de Beer V.H.J., and van Santen R.A. Appl. Catal. A 119 (1994) 253
14. De Angelis B.A., and Appierto G. J. Colloid Interface Sci. 53 (1975) 14
15. Simon L.J., Rep M., van Ommen J.G., and Lercher J.A. Appl. Catal. A 218 (2001) 161
16. Saintigny X., van Santen R.A., Clémendot S., and Hutschka F. J. Catal. 183 (1999) 107
17. Rozanska X., van Santen R.A., and Hutschka F. J. Catal. 200 (2001) 79
18. Rozanska X., van Santen R.A., Hutschka F., and Hafner J. J. Catal. 215 (2003) 20
19. Shan H.H., Li C.Y., Yang C.H., Zhao H., Zhao B.Y., and Zhang J.F. Catal. Today 77 (2002) 117
20. Aksenov D.G., Klimov O.V., Echevskii G.V., Paukshtis E.A., and Budneva A.A. React. Kinet. Catal. Lett. 83 (2004) 187
21. Chica A., Strohmaier K., and Iglesia E. Langmuir 20 (2004) 10982
22. Chica A., Strohmaier K., and Iglesia E. Appl. Catal. B 60 (2005) 223
23. Becke A.D. J. Chem. Phys. 98 (1993) 5648
24. Lee C., Yang G., and Parr R.G. Phys. Rev. B 37 (1988) 785
25. Zygmunt S.A., Mueller R.M., Curtiss L.A., and Iton L.E. J. Mol. Struct. (THEOCHEM) 4309 (1998) 430
26. Andersson M.P., and Uvdal P. J. Phys. Chem. A 109 (2005) 2937
27. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03 (Revision B.04), Gaussian, Inc., Pittsburgh, PA, 2003
28. Humphrey W., Dalke A., and Schulten K. J. Mol. Graph. 14 (1996) 33
29. Zygmunt S.A., Curtiss L.A., Zapol P., and Iton L.E. J. Phys. Chem. B 104 (2000) 1944
30. van Koningsveld H., van Bekkum H., and Jansen J.C. Acta Crystallogr. B 43 (1987) 127
31. Derouane E.G., and Fripiat J.G. Zeolites 5 (1985) 165
32. Alvarado-Swaisgood A.E., Barr M.K., Hay P.J., and Redondo A. J. Phys. Chem. 95 (1991) 10031
33. Schröder K.P., Sauer J., Leslie M., Richard C., and Catlow A. Zeolites 12 (1992) 20
34. Yuan S., Wang J., Li Y.-W., and Peng S. J. Mol. Catal. A 178 (2002) 277
35. Yuan S., Wang J., Li Y.-W., and Jiao H. J. Phys. Chem. A 106 (2002) 8167
36. Yuan S., Shi W., Li B., Wang J., Jiao H., and Li Y.W. J. Phys. Chem. A 109 (2005) 2594
37. Yuan S., Wang J., Li Y.W., and Jiao H. J. Nat. Gas Chem. 12 (2003) 93
38. Tuma C., and Sauer J. J. Chem. Phys. Lett. 387 (2004) 388
39. Sauer J., Sierka M., and Haase F. In: Truhlar D.G., and Morokuma K. (Eds). Transition State Modeling for Catalysis. ACS Symp. Ser. vol. 721 (1999), Am. Chem. Soc., Washington 358
40. Baba T., Komatsu N., Ono Y., and Sugisawa H. J. Phys. Chem. B 102 (1998) 804
41. Haw J.F., Nicholas J.B., Xu T., Beck L.W., and Ferguson D.B. Acc. Cem. Res. 29 (1996) 259
42. Xu T., and Haw J.F. J. Am. Chem. Soc. 116 (1994) 7753