Quantum-chemical modeling of the hydrocarbon transformations in acid zeolite catalysts

Topics in Catalysis

Volumn 9, Issue 3-4, 1999, Pages 191-205

  Frash, M V ^a   Van Santen, R A ^a  

^a EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

Acid zeolite catalysts; Carbenium and carbonium ions; Catalytic cracking; Hydrocarbon conversion; Quantum chemistry; Transition states

Indexed keywords

EID: 0033208437     PISSN: 10225528     EISSN: None     Source Type: Journal    
DOI: 10.1023/a:1019183110705     Document Type: Article

References (78)

1. B.W. Wojcechowski and A. Corma, Catalytic Cracking: Catalysts, Chemistry and Kinetics (Dekker, New York, 1986).
2. I.E. Maxwell and W.H.J. Stork, in: Introduction to Zeolite Science and Practice, Vol. 58, eds. H. van Bekkum, E.M. Flanigen and J.C. Jansen (Elsevier, Amsterdam, 1991) ch. 15.
3. A. Corma, Chem. Rev. 95 (1995) 559.
4. (a) V.B. Kazansky, Acc. Chem. Res. 24 (1991) 379;
5. (b) V.B. Kazansky, Stud. Surf. Sci. Catal. 85 (1994) 251.
6. G.J. Kramer, R.A. van Santen, C.A. Emeis and A.K. Nowak, Nature 363 (1993) 529.
7. G.J. Kramer and R.A. van Santen, J. Am. Chem. Soc. 117 (1995) 1766.
8. E.M. Evleth, E. Kassab and L.R. Sierra, J. Phys. Chem. 98 (1994) 1421.
9. S.R. Blaszkowski, A.P.J. Jansen, M.A.C. Nascimento and R.A. van Santen, J. Phys. Chem. 98 (1994) 12938.
10. S.R. Blaszkowski, M.A.C. Nascimento and R.A. van Santen, J. Phys. Chem. 100 (1996) 3463.
11. L.W. Beck, T. Xu, J.B. Nicholas and J.F. Haw, J. Am. Chem. Soc. 117 (1995) 11594.
12. I.N. Senchenya and V.B. Kazansky, Catal. Lett. 8 (1991) 317.
13. P. Viruela-Martin, C.M. Zikovich-Wilson and A. Corma, J. Phys. Chem. 97 (1993) 13713.
14. E.M. Evleth, E. Kassab, H. Jessri, M. Allavena, L. Montero and L.R. Sierra, J. Phys. Chem. 100 (1996) 11368.
15. S.R. Blaszkowski and R.A. van Santen, J. Am. Chem. Soc. 118 (1996) 5152.
16. S.R. Blaszkowski and R.A. van Santen, J. Am. Chem. Soc. 119 (1997) 5020.
17. S.R. Blaszkowski and R.A. van Santen, J. Phys. Chem. B 101 (1997) 2292.
18. P.E. Sinclair and C.R.A. Catlow, J. Phys. Chem. B 101 (1997) 295.
19. P.E. Sinclair and C.R.A. Catlow, J. Chem. Soc. Faraday Trans. 93 (1997) 333.
20. R. Shah, J.D. Gale and M.C. Payne, J. Phys. Chem. B 101 (1997) 4787.
21. J. Sauer, P. Ugliengo, E. Garrone and V.R. Saunders, Chem. Rev. 94 (1994) 2095.
22. G.J. Kramer and R.A. van Santen, Chem. Rev. 95 (1995) 637.
23. S.R. Blaszkowski and R.A. van Santen, Topics in Catal. 4 (1997) 145.
24. R.A. van Santen, Catal. Today 38 (1997) 377.
25. J.B. Nicholas, Topics in Catal. 4 (1997) 157.
26. U. Eichler, C.M. Kölmel and J. Sauer, J. Comput. Chem. 18 (1996) 463.
27. A.M. de Vries, P. Sherwood, S.J. Collins, A.M. Rigby, M. Rigutto and G.J. Kramer, submitted.
28. P.E. Sinclair, A. de Vries, P. Sherwood, C.R.A. Catlow and R.A. van Santen, J. Chem. Soc. Faraday Trans. 94 (1998) 3401.
29. M. Brändie and J. Sauer, J. Molec. Catal. A 119 (1997) 19.
30. E. Nusterer, P.E. Blöchl and K. Schwarz, Chem. Phys. Lett. 253 (1996) 448.
31. T. Matsubara, F. Maseras, N. Koga and K. Morokuma, J. Phys. Chem. 100 (1996) 2573.
32. R.D.J. Froese, S. Humbel, M. Svensson and K. Morokuma, J. Phys. Chem. A 101 (1997) 227.
33. R. Shah, J.D. Gale and M.C. Payne, J. Phys. Chem. 100 (1996) 11688.
34. A.M. Rigby, G.J. Kramer and R.A. van Santen, J. Catal. 170 (1997) 1.
35. F. Haase and J. Sauer, J. Am Chem. Soc. 117 (1995) 3780.
36. H.V. Brand, L.A. Curtiss and L.E. Iton, J. Phys. Chem. 97 (1993) 12773.
37. H.V. Brand, L.A. Curtiss and L.E. Iton, J. Phys. Chem. 96 (1992) 7725.
38. W.J. Hehre, L. Radom, P.v.R. Schleyer and J.A. Pople, An Initio Molecular Orbital Theory (Wiley, New York, 1986).
39. (a) R.G. Parr and W. Yang, Density-functional Theory of Atoms and Molecules (Oxford Univ. Press, Oxford, 1989);
40. (b) J.K. Labanowski and J.W. Andzelm, eds., Density-functional Methods in Chemistry (Springer, New York, 1991).
41. M.V. Frash, V.B. Kazansky, A.M. Rigby and R.A. van Santen, J. Phys. Chem. B 101 (1997) 5346.
42. V.B. Kazansky, M.V. Frash and R.A. van Santen, Catal. Lett. 48 (1997) 61.
43. M.V. Frash, V.B. Kazansky, A.M. Rigby and R.A. van Santen, J. Phys. Chem. B 102 (1998) 2232.
44. M. Boronat, P. Viruela and A. Corma, J. Phys. Chem. 100 (1996) 16514.
45. S.J. Collins and P.J. O'Malley, Chem. Phys. Lett. 228 (1994) 246.
46. A.M. Rigby and M.V. Frash, J. Molec. Catal. A 126 (1997) 61.
47. M. Boronat, P. Viruela and A. Corma, J. Phys. Chem. A 102 (1998) 982.
48. M.V. Frash, M.A. Makarova and A.M. Rigby, J. Phys. Chem. B 101 (1997) 2116.
49. (a) H.B. Schlegel, in: New Theoretical Consepts for Understanding Organic Reactions, ed. J. Bertran (Kluwer Academic, Dordrecht, 1989) pp. 33-53;
50. (b) M.J. Frisch, E. Frisch and J.B. Foresman, Gaussian94 User's Reference (Gaussian Inc., USA, 1995).
51. C. Peng, P.Y. Ayala, H.B. Schlegel and M.J. Frisch, J. Comp. Chem. 17 (1996) 49.
52. C. Gonzalez and H.B. Schlegel, J. Chem. Phys. 90 (1989) 2154.
53. V.B. Kazansky, I.N. Senchenya, M.V. Frash and R.A. van Santen, Catal. Lett. 27 (1994) 345.
54. V.B. Kazansky, M.V. Frash and R.A. van Santen, Appl. Catal. A 146 (1996) 225.
55. V.B. Kazansky, M.V. Frash and R.A. van Santen, unpublished results.
56. S.J. Collins and P.J. O'Malley, J. Catal. 153 (1995) 94.
57. S.J. Collins and P.J. O'Malley, Chem. Phys. Lett. 246 (1995) 555.
58. V.B. Kazansky, M.V. Frash and R.A. van Santen, Catal. Lett. 28 (1994) 211.
59. V.B. Kazansky, M.V. Frash and R.A. van Santen, Stud. Surf. Sci. Catal. 105 (1997) 2283.
60. J. Sommer, R. Jost and M. Hachoumy, Catal. Today 38 (1997) 309.
61. D.M. Brouwer and H. Hogeveen, Progr. Phys. Org. Chem. 9 (1972) 179.
62. F. Chevalier, M. Guisnet and R. Maurel, in: Proceedings of the 6th International Congress on Catalysis, eds. G.C. Bond, P.B. Wells and F.C. Tompkins (The Chemical Society, London, 1977) p. 478.
63. J. Weitkamp, Ind. Eng. Chem. Prod. Res. Dev. 21 (1982) 550.
64. G. Zi, C. Jian-min, H. Wei-ming and T. Yi, Stud. Surf. Sci. Catal. 90 (1994) 507.
65. H. Liu, G.D. Lei and W.M.H. Sachtler, Appl. Catal. A 137 (1996) 167.
66. S. Carbo, J. Planelles, E. Orti, P. Viruela and F. Tomas, J. Mol. Struct. (THEOCHEM) 150 (1987) 33.
67. M. Boronat, P. Viruela and A. Corma, J. Phys. Chem. 100 (1996) 633.
68. M. Boronat, P. Viruela and A. Corma, Appl. Catal. A 146 (1996) 207.
69. A.M. Rigby and M.V. Frash, unpublished results.
70. G.J. Kramer and R.A. van Santen, J. Am. Chem. Soc. 115 (1993) 2887.
71. E.A. Paukshtis and E.N. Yurchenko, Russian Chemical Reviews 52 (1983) 242.
72. F.C. Jentoft and B.C. Gates, Topics in Catal. 4 (1997) 1.
73. T.F. Narbeshuber, H. Vinek and J.A. Lercher, J. Catal. 157 (1995) 388.
74. R.A. van Santen, Symposiun on Advances and Applications of Computational Chemical Modeling to Heterogeneous catalysis, Div. Petr. Chem., 213th Meeting, 1997, p. 66.
75. T.N. Truong, J. Phys. Chem. B 101 (1997) 2750.
76. A. Corma, P.J. Miguel and A.V. Orchilles, J. Catal. 145 (1994) 171.
77. F. Eder, M. Stockenhuber and J.A. Lercher, Stud. Surf. Sci. Catal. 97 (1995) 495.
78. J.R. Hufton and R.P.A. Danner, AIChE J. 39 (1993) 954.