Calculation of the reaction of ethylene, propene, and acetylene on zeolite models

Journal of Physical Chemistry

Volumn 100, Issue 27, 1996, Pages 11368-11374

  Evleth, E M ^a   Kassab, E ^a   Jessri, H ^a   Allavena, M ^a   Montero, L ^b   Sierra, L R ^c  

^a SORBONNE UNIVERSITÉ   (France)

^b UNIVERSITY OF HAVANA   (Cuba)

^c Facultad de Quimica   (Cuba)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000101647     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp951408z     Document Type: Article

References (49)

1. (a) Sauer, J. In Modeling of Structure and Reactivity in Zeolites; Catlow, C. R. A., Ed.; Academic Press: London, 1992; pp 183-216.
2. (b) Sauer, J.; Horn, H.; Haser, M.; Ahlrichs, R. Chem. Phys. Lett. 1990, 26, 173.
3. (c) Sauer, J.; Kölmel, C.; Haase, F.; Ahlrich, R. In Proceedings of the 9th International Zeolite Conference; Von Ballmoss, Ed.; Butterworth-Heinemann: London, 1933; p 679.
4. Haase, F.; Sauer, J. J. Phys. Chem. 1994, 95, 3083.
5. Brand, H. V.; Curtiss, L. A.; Iton, L. E. J. Phys. Chem. 1992, 96, 7725.
6. (a) Kassab, E.; Seiti, K.; Allavena, M. J. Phys. Chem. 1991, 95, 9425.
7. (b) Kassab, E.; Fouquet, J.; Allavena, M.; Evleth, E. M. J. Phys. Chem. 1993, 97, 9034.
8. (a) Teunissen, E.; van Duijneveldt, F. M.; van Santen, R. A. J. Phys. Chem. 1992, 96, 266.
9. (b) Teunissen, E.; van Santen, R. A.; Jansen, A. P. J.; van Duijneveldt, F. M. J. Phys. Chem. 1993, 97, 204.
10. (a) Gale, J. D.; Catlow, C. R. A.; Carruthers, J. R. Chem. Phys. Lett. 1993, 276, 155.
11. (b) Pelmenschlikov, A. G.; Morosi, G.; Gamba, A. J. Phys. Chem. 1992, 96, 2241.
12. (c) Pelmenschlikov, A. G.; van Santen, R. A. J. Phys. Chem. 1993, 97, 10678.
13. (a) Senchenya, I. N.; Kazansky, V. B. Catal. Lett. 1991, 8, 317.
14. (b) Kazansky, V. B. Acc. Chem. Res. 1991, 24, 379.
15. Sierra, L. R.; Kassab, E.; Evleth, E. M. J. Phys. Chem. 1993, 97, 641.
16. Evleth, E. M.; Kassab, E.; Sierra, L. R. J. Phys. Chem. 1994, 98, 1421.
17. (a) Kramer, G. J.; Van Santen, R. A.; Emels, C. A.; Nowak, A. K. Nature 1993, 363, 529.
18. (b) Kramer, G. J.; Van Santen, R. A. J. Am. Chem. Soc. 1995, 117, 1766.
19. Blaszkowski, S. R.; Jansen, A. P. J.; Nascimento, M. A. C.; van Santen, R. A. J. Phys. Chem. 1994, 98, 12938.
20. Viruela-Martin, P.; Zicovich-Wilson, C. M.; Corma, A. J. Phys. Chem. 1993, 97, 13713.
21. (a) Blazkowski, S. R.; Van Santen, R. A. J. Phys. Chem. 1995, 99, 11728.
22. (b) Zicovich-Wilson, C. M.; Viruela, P.; Corma, A. J. Phys. Chem. 1995, 99, 13224.
23. For a general discussion see: Vetrivel R.; Catlow, C.R.A. Ref 1a; pp 217-230. A large number of articles are cited in this review by S. Beran and co-workers and V. B. Kazansky and co-workers. See also the review articles by Zhidomirov and Kazansky [Zhidomirov, G. M.; Kazansky, V. B. Adv. Catal. 1986, 34, 131]
24. and Kazansky and Senchenya [Kazansky, V. B.; Senchenya, I. N. J. Catal. 1989, 119, 108]. The CNDO or INDO methods give reasonable geometries; the energetics are generally poor.
25. Sauer, J. Nature 1993, 363, 493.
26. (a) Cant, N. W.; Hall, W. K. J. Catal. 1972, 25, 161.
27. (b) Liengme, B. V.; Hall, W. K. Trans. Faraday Soc. 1966, 62, 3329.
28. Reference 7a cites: Jacobs, J. A. Carbonogenic Activity of Zeolites; Elsevier: Amsterdam, 1977. We were unable to examine this reference directly. If the measurement is done directly from gaseous ethylene, the observed activation energy does not correspond to the zeolite-ethylene complex reacting. Therefore, care has to be taken with regard to the experimental conditions used in the kinetic determination.
29. White, J. L.; Beck. L. W.; Haw, J. F. J. Am. Chem. Soc. 1992, 114, 6182.
30. Pereira, C.; Kokotailo, G. T.; Gorte, R. J. Phys. Chem. 1991, 93, 705.
31. Krammer, G. M.; McVicker, G. B.; Ziemaik, J. Catal. 1985, 92, 355.
32. (a) Haw, J. F.; Richardson, B. R.; Oshiro, I. S.; Lazo, N. D.; Speed, J. A. J. Am. Chem. Soc. 1989, 111, 2052.
33. (b) Lazo, N. D.; White, J. L.; Munson, E. J.; Lambregts, M.; Haw, J. F. J. Phys. Chem. 1991, 95, 9420.
34. Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian 92, Revision B; Gaussian, Inc.: Pittsburgh, PA, 1992. This program is operated in the laboratory D.I.M., Paris, under a licensing agreement with Gaussian Corp.
35. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.;Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.: Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision B.1; Gaussian, Inc.: Pittsburgh, PA, 1995.
36. AMPAC 5.0; Semichem, Inc.: Shawnee, KS.
37. Peterson, K. I.; Fraser, G. T.; Nelson, D. D., Jr.; Klemperer, W. In Comparison of ab Initio Quantum Chemistry with Experiment in Small Molecules; Barlett, R. J., Ed.; Reidel: Dordrecht, The Netherlands, 1985; Table 1, p 220. For the water-acetylene complex, the H-O bond distance is 2.23 Å; for water-ethylene, the H-π-bond distance is 2.48 Å.
38. (a) Carter, J. L.; Yates, D. J. C.; Lucchesi, P. J.; Elliott, J. J.; Kevorkian, V. J. Phys. Chem. 1966, 70, 1126.
39. (b) Ward, J. W. In Zeolite Chemistry and Catalysis; Rabo, J. A., Ed.; ACS Monograph 171; American Chemical Society: Washington, D.C., 1976; p 118.
40. Haber, J.; Komorek-Hiodzi, J.; Romotowski, T. Zeolites 1982, 2, 179.
41. Feischer, U.; Kutzelnig, W.; Bleiber, A.; Sauer, J. J. Am. Chem. Soc. 1993, 115, 7833.
42. Murray, D. K.; Chang, J.-W.; Haw, J. F. J. Am. Chem. Soc. 1993, 115, 4732.
43. Benson, S. D. Thermochemical Kinetics; Wiley: New York, 1976.
44. Murray, D. K.; Howard, T.; Goguen, P. W.; Krawietz, T. R.; Haw, J. R. J. Am. Chem. Soc. 1994, 116, 6354.
45. Bosséěk, V. J. Phys. Chem. 1993, 97, 10732.
46. (a) Biaglow, A. I.; Gorte, R. J.; White. D. J. Phys. Chem. 1993, 97, 7135.
47. (b) Xu, T.; Munson, E. J.; Haw, J. F. J. Am. Chem. Soc. 1994, 116, 1962.
48. Lisas, S. G.; Liebman, J. F.; Levin, R. D. J. Phys. Chem. Ref. Data 1984, 13, 695.
49. Holder, A. J.; Evleth, E. M. In Moldeling the Hydrogen Bond; Smith, D. A., Ed.; ACS Symposium Series 569; American Chemical Society: Washington, D.C., 1994; pp 113-125.