Quantum-chemical studies of alkene chemisorption in chabazite: A comparison of cluster and embedded-cluster models

Journal of the Chemical Society - Faraday Transactions

Volumn 94, Issue 22, 1998, Pages 3401-3408

  Sinclair, Phillip E ^a   De Vries, Alex ^b   Sherwood, Paul ^b   Catlow, C Richard A ^c   Van Santen, Rutger A ^a  

^a EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

^b Daresbury Warrington   (United Kingdom)

^c DAVY FARADAY RESEARCH LABORATORY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33748587279     PISSN: 09565000     EISSN: None     Source Type: Journal    
DOI: 10.1039/a805616a     Document Type: Review

References (57)

1. I. E. Maxwell and W. H. J. Stork, Introduction to Zeolite Science and Practice, ed. H. van Bekkum, E.M. Flanigen and J.C. Jansen, Elsevier, Amsterdam, 1991, p. 571.
2. G. J. Hutchings and R. Hunter, Catal. Today, 1990, 6, 279.
3. I. N. Senchenya and V. B. Kazansky, Catal. Lett., 1991, 8, 317.
4. A. M. Rigby, G. J. Kramer and R. A. van Santen, J. Catal., 1997, 170, 1.
5. P. Viruale-Martin, C. M. Zichovich-Wilson and A. Corma, J. Phys. Chem., 1993, 97, 13713.
6. E. M. Evleth, E. Kassab, H. Jessri, M. Allavena, L. Montero and L. R. Sierra, J. Phys. Chem., 1996, 100, 11368.
7. V. B. Kazansky, M. V. Frash and R. A. van Santen, Appl. Catal. A, 1996, 146, 225.
8. A. M. Rigby and M. V. Frash, J. Mol. Catal. A, 1997, 126, 61.
9. M. Boronat, P. Viruela and A. Corma, J. Phys. Chem., 1998, 102, 982.
10. I. Stich, J. D. Gale, K. Terakura and M. C. Payne, Chem. Phys. Lett., 1998, 283, 402.
11. P. E. Sinclair and C. R. A. Catlow, J. Phys. Chem. B, 1997, 101, 295.
12. M. V. Frash and R. A. van Santen, Top. Catal., submitted.
13. L. Rodriguez Santiago, M. Sierka, V. Branchadell, M. Sodupe and J. Sauer, J. Am. Chem. Soc., 1998, 120, 1545.
14. V. B. Kazansky, Acc. Chem. Res., 1991, 24, 379.
15. C. J. A. Mota, J. Sommer, M. Hachoumy and R. Jost, J. Catal., 1997, 172, 194.
16. J. Sommer, R. Jost and M. Hachoumy, Catal. Today, 1997, 38, 309.
17. H. H. Mooiweer, K. P. de Jong, B. Kraushaar-Czarnetzki, W. H. J. Stork and B. C. H. Krutzen, Stud. Surf. Sci. Catal., 1994, 84, 2327.
18. M. Guisnet, P. Andy, N. S. Gnep, E. Benazzi and C. Travers, J. Catal., 1996, 158, 551.
19. J. Sauer, P. Ugliengo, E. Garrone and V. R. Saunders, Chem. Rev., 1994, 98, 2095.
20. R. A. van Santen, Catal. Today, 1997, 38, 377.
21. C. Zicovich-Wilson and R. Dovesi, J. Mol. Catal. A., 1997, 119, 449.
22. F. Haase, J. Sauer and J. Hutter, Chem. Phys. Lett., 1997, 266, 397.
23. P. Sherwood, A. H., de Vries, S. J. Collins, S. P. Greatbanks, N. A. Burton, M. A. Vincent and I. H. Hillier, Faraday Discuss., 1997, 106, 79.
24. A. H. de Vries, P. Sherwood, S. J. Collins, A. M. Rigby, M. Rigutto and G. J. Kramer, submitted.
25. M. Brandle and J. Sauer, J. Mol. Catal. A, 1997, 119, 19.
26. G. P. Tintskaladze, A. R. Nefedova, Z. V. Gryaznova, G. V. Tsitsishvili and M. K. Charkviani, Russ. J. Phys. Chem., 1984, 58, 29.
27. M. Calligans, G. Nardin, L. Randaccio and P. C. Chiaramouti, Acta Crystallogr. B, 1982, 38, 602.
28. G. J. Kramer and R. A. van Santen, J. Am. Chem. Soc., 1995, 117, 1766.
29. (a) A. D. Becke, J. Chem. Phys., 1993, 98, 5648;
30. (b) C. Lee, W. Yang and R. G. Parr, Phys. Rev. B, 1988, 37, 785;
31. (c) A. D. Becke, Phys. Rev. A, 1988, 38, 3098.
32. Gaussian-94, Gaussian Inc., Pittsburgh, PA , 1994; M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. W. W. Gill, M. A. Cheeseman, J. R. Robb, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, N. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. J. P. Stewart, M. Head-Gordon, C. Gonzalez and J. A. Pople.
33. S.H. Vosko, L. Wilk and M. Nusair, Can. J. Phys., 1990, 58, 1200.
34. DMol3 is a pure DFT code developed and distributed by Molecular Simulations Inc, Scranton Road, San Diego, USA.
35. DGauss 4.0 is developed and distributed by Oxford Molecular. Origin reference for the DGauss program is J. Andzelm, E. Wimmer, J. Phys. Chem., 1992, 96, 1280.
36. W. J. Hehre, L. Radom, P. Schleyer and J. A. Pople, Ab-initio Molecular Orbital Theory, Wiley, New York, 1986.
37. S. R. Blaszkowski and R. A. van Santen, J. Phys. Chem. B, 1997, 101, 2292.
38. C. R. A. Catlow, L. Ackermann, R. G. Bell, F. Cora, D. H. Gay, M. A. Nygren, J. Carlos Pereira, G. Sastre, B. Slater and P. E. Sinclair, Faraday Discuss., 1997, 106, 1.
39. P. E. Sinclair and C. R. A. Catlow, J. Chem. Soc., Faraday Trans, 1997, 93, 333.
40. ChemShell is a package of molecular simulation and manipulation routines written by P. Sherwood and A. de Vries, copyright The Council for the Central Laboratory of the Research Council, Daresbury Laboratories, UK.
41. U. Eichler, C. M. Kolmel and J. Sauer, J. Comput. Chem., 1997, 18, 463.
42. K. Morokuma, R. D. Froese, S. Dapprich, I. Komaromi, D. Khoroshun, S. Byun, D. G. Musaev and C. L. Emerson, Abstracts of Papers of the American Chemical Society, 1998, vol. 215, Phys. Abstr. No. 263.
43. J. R. Hill and J. Sauer, J. Phys. Chem., 1995, 99, 9536.
44. J. B. Nicholas, F. R. Trouw, J. E. Merz, L. E. Iton and A. J. Hopfinger, J. Phys. Chem., 1993, 97, 4149.
45. GAMESS-UK is a package of ab-initio programs written by M.F. Guest, J. H. van Lenthe, J. Kendrick, K. Schoffel and P. Sherwood, with contributions from R. D. Amos, R. J. Buenker, M. Dupuis, N. C. Handy, I. H. Hillier, P. J. Knowles, V. Bonacic-Koutecky, W. vin Niessen, R. J. Harrison, A. P. Rendell, V. R. Saunders and A. J. Stone.
46. The package is derived from the original GAMESS due to M. Dupuis, D. Spangler and J. Wendoloski, NRCC Software Catalog, Vol. 1, Program No. QG01 (GAMESS), 1980.
47. DL POLY is a package of molecular simulation routines written by W. Smaith and T. R. Forester, copyright The Council for the Central Laboratory of the Research Council, Daresbury Laboratorices, UK, 1996.
48. P. E. Sinclair, Ph.D. thesis, University College London, 1998;
49. P. E. Sinclair and C. R. A. Catlow, unpublished work
50. M. V. Frash, V. B. Kazansky, A. M. Rigby and R. A. van Santen, J. Phys. Chem. B., 1998, 102, 2232.
51. F. Sim, A. St. Amant, I. Papai, D. R. Salahub, J. Am. Chem. Soc., 1992, 114, 4391.
52. J. R. Hufton, R. P. Danner, A. I. Ch. E. J., 1993, 93, 954.
53. S. B. Bates, W. J. M. van Well, R. A. van Santen and B. Smit, J. Am. Chem. Soc., 1996, 118, 6753.
54. T. Xu, D. H. Barich, P. W. Gognen, W. G. Song, Z. K. Wang, J. B. Nicholas and J. F. Haw, J. Am. Chem. Soc., 1998, 120, 4025.
55. A. G. Stepanov, V. N. Romannikov and K. I. Zamaraev, Catal. Lett., 1992, 13, 395.
56. A. G. Stepanov, K. I. Zamaraev and J. M. Thomas, Catal. Lett., 1992, 13, 407.
57. A. G. Stepanov and K. I. Zamaraev, Catal. Lett., 1993, 19, 153