Interaction of methanol with alkali metal exchanged molecular sieves. 2. Density functional study

Journal of Physical Chemistry B

Volumn 104, Issue 35, 2000, Pages 8614-8623

  Vayssilov, Georgi N ^a,b   Lercher, Johannes A ^a   Rösch, Notker ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b UNIVERSITY OF SOFIA   (Bulgaria)

Author keywords

[No Author keywords available]

Indexed keywords

ACIDITY; ADSORPTION; ALKALI METALS; ALKALINITY; HYDROGEN BONDS; INFRARED SPECTROSCOPY; ION EXCHANGE; MOLECULAR SIEVES; OXYGEN; PROBABILITY DENSITY FUNCTION; STRUCTURE (COMPOSITION); ZEOLITES;

ALKALI METAL EXCHANGE MOLECULAR SIEVES; ALKALI METAL EXCHANGE ZEOLITES; CLUSTER MODELS; LEWIS ACIDITY; METHANOL ADSORPTION COMPLEXES; METHANOL HYDROXYL GROUP; METHANOL OXYGEN ATOM; PROTON AFFINITY; ZEOLITE OXYGEN CENTER;

METHANOL;

EID: 0034273446     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp000195x     Document Type: Article

References (61)

1. (a) Philippou, A.; Anderson, M. W. J. Am. Chem. Soc. 1994, 116, 5774.
2. (b) Hunger, M.; Schenk, U.; Weitkamp, J. J. Mol. Catal. A 1998, 134, 97.
3. Bonn, M.; Bakker, H. J.; Kleyn, A. W.; van Santen, R. A. J. Phys. Chem. 1996, 100, 15301.
4. (a) Sauer, J.; Ugliengo, P.; Garrone, E.; Saunders: V. R. Chem. Rev. 1994, 94, 2095.
5. (b) van Santen, R. A.; Kramer, G. J. Chem. Rev. 1995, 95, 637.
6. Barthomeuf, D. Catal. Rev. 1996, 38, 521.
7. (a) Palomares, A. E.; Eder, G.; Lercher, J. A. J. Catal. 1997, 168, 442.
8. (b) Palomares, A. E.; Eder-Mirth, G.; Rep, M.; Lercher, J. A. J. Catal. 1998, 180, 56.
9. (a) Busca, G.; Rossi, P. F.; Lorenzelli, V.; Benaissa, M.; Travert, J.; Lavalley, J. C. J. Phys. Chem. 1985, 89, 5433.
10. (b) Ziolek, M.; Czyzniewska, J.; Lamotte, J.; Lavalley, J. C. Catal. Lett. 1996, 37, 223.
11. (c) Ziolek, M.; Czyzniewska, J.; Lamotte, J.; Lavalley, J. C. Zeolites 1996, 16, 42.
12. Bezoukhanova, C.; Kalvachev, Yu. Catal. Rev. 1994, 36, 125.
13. Derouane, E. G. J. Mol. Catal. A 1998, 134, 29.
14. Rep, M.; Palomares, A. E.; Eder-Mirth, G.; van Ommen, J. G.; Rösch, N.; Lercher, J. A. J. Phys. Chem. B 2000, 104, 8624.
15. (a) Felker, P. M. Chem. Rev. 1994, 94, 1784.
16. Zwier, T. S. Annu. Rev. Phys. Chem. 1996, 47, 205.
17. (b) Lovas, F. J.; Belov, S. P.; Tretykov, M. Y.; Stahl, W.; Suenram, R. D. J. Mol. Spectrosc. 1995, 170, 478.
18. (a) Ugliengo, P.; Bleiber, A.; Garrone, E.; Sauer, J.; Ferrari, A. M. Chem. Phys. Lett. 1992, 191, 537.
19. (b) Bleiber, A.; Sauer, J. Chem. Phys. Lett. 1995, 238, 243.
20. (a) Hagemeister, F. C.; Gruenloh, C. J.; Zwier, T. S. J. Phys. Chem. A 1998, 102, 82.
21. (b) Mo, O.; Yanez, M.; Elguero, J. J. Chem. Phys. 1997, 107, 3601.
22. (a) Blaszkowski, S. R.; van Santen, R. A. J. Phys. Chem. 1995, 99, 11728.
23. (b) Blaszkowski, S. R.; van Santen, R. A. J. Phys. Chem. B 1997, 101, 2292.
24. (c) Greatbanks, S. P.; Hillier, I. H.; Burton, N. A.; Sherwood, P. J. Chem. Phys. 1996, 105, 3770.
25. (a) Nusterer, E.; Blöchl, P. E.; Schwarz, K. Angew. Chem., Int. Ed. 1996, 35, 175.
26. (b) Nusterer, E.; Blöchl, P. E.; Schwarz, K. Chem. Phys. Lett. 1996, 253, 448.
27. (c) Schwarz, K.; Nusterer, E.; Blöchl, P. E. Catal. Today 1999, 50, 501.
28. (d) Haase, F.; Sauer, J.; Hutter, J. Chem. Phys. Lett. 1997, 266, 397.
29. (a) Shah, R.; Gale, J. D.; Payne, M. C. J. Phys. Chem. 1996, 100, 11688.
30. (b) Shah, R.; Payne, M. C.; Lee, M.-H.; Gale, J. D. Science 1996, 271, 1395.
31. (c) Gale, J. D.; Shah, R.; Payne, M. C.; Stich, I.; Terakura, K. Catal. Today 1999, 50, 525.
32. Vayssilov, G. N.; Staufer, M.; Belling, T.; Neyman, K. M.; Knözinger, H.; Rösch, N. J. Phys. Chem. B 1999, 103, 7920.
33. Vayssilov, G. N.; Rösch, N. J. Catal. 1999, 186, 423.
34. + positions relative to the six-rings with two or three Al atoms suggested in ref 16 since it was found to be in closer agreement with the experimental sodium cation positions in faujasites.
35. (a) Olson, D. H. Zeolites 1995, 15, 439.
36. (b) Fitch, A. N.; Jobic, H.; Renouprez, A. J. Phys. Chem. 1986, 90, 1311.
37. Belling, T.; Grauschopf, T.; Krüger, S.; Nörtemann, F.; Staufer, M.; Mayer, M.; Nasluzov, V. A.; Birkenheuer, U.; Rösch, N.; ParaGauss 2.0; Technische Universität München: München, 1998.
38. (a) Becke, A. D. Phys. Rev. A 1988, 38, 3098.
39. (b) Perdew, J. P. Phys. Rev. B 1986, 33, 8822;
40. Phys. Rev. B 1986, 34, 7406.
41. Sim, F.; St-Amant, A.; Papai, I.; Salahub, D. R. J. Am. Chem. Soc. 1992, 114, 4391.
42. (a) Ferrari, A. M.; Neyman, K. M.; Rösch, N. J. Phys. Chem. B 1997, 101, 9292.
43. (b) Huzinaga, S. Gaussian Basis Sets for Molecular Calculations; Andzelm, J., Klobukowski, M., Radzio-Andzelm, E., Sakai, Y., Eds.; Elsevier: Amsterdam, 1984.
44. Dunlap, B. I.; Rösch, N. Adv. Quantum Chem. 1990, 21, 317.
45. (a) Pople, J. A.; Gill, P. M. W.; Johnson, B. G. Chem. Phys. Lett. 1992, 199, 557.
46. (b) Gill, P. M. W.; Johnson, B. G.; Pople, J. A. Chem. Phys. Lett. 1993, 209, 506.
47. Nasluzov, V. A.; Rösch, N. Chem. Phys. 1996, 210, 413.
48. The contribution of basis set superposition error (BSSE) in PA of the oxygen centers in different zeolite clusters is expected to be very similar, and the trend in PA values will not be affected by BSSE, similarly to various calculations of deprotonation energy of proton forms of zeolites; see also ref 3.
49. Moore. C. E. Atomic Energy Levels; NSRD-NBS Vol. 1; U.S. Government Printing Office: Washington, DC, 1971; p 89.
50. Yeh, T.-S.; Su, T.-M. J. Phys. Chem. A 1999, 103, 3115.
51. van Santen, R. A. Catal. Today 1997, 38, 377.
52. Einicke, W. D.; Messow, U.; Schöllner, R.; Zahn, G. J. Chem. Soc., Faraday Trans. 1 1988, 84, 3597.
53. Thamm, H. J. Chem. Soc., Faraday Trans. 1 1989, 85, 1.
54. Izmailova, S. G.; Karetina, I. V.; Khvoshchev, S. S.; Shubaeva, M. A. J. Colloid Interface Sci. 1994, 165, 318.
55. Hunger, B.; Matysik, S.; Heuchel, M.; Einicke, W. D. Langmuir 1997, 13, 6249.
56. (a) Klinowski, J.; Ramdas, S.; Thomas, J. M. J. Chem. Soc., Faraday Trans. 2 1982, 78, 1025.
57. (b) Melchior, M. T.; Vaughan, D. E. W.; Jacobson, A. J. J. Am. Chem. Soc. 1982, 104, 4859.
58. Hathaway, P. E.; Davis, M. J. Catal. 1989, 119, 497.
59. Haase, F.; Sauer, J. J. Am. Chem. Soc. 1995, 117, 3780.
60. (a) Sierka, M.; Eichler, U.; Datka, J.; Sauer, J. J. Phys. Chem. B 1999, 103, 6397.
61. (b) Brandle, M.; Sauer, J. J. Am. Chem. Soc. 1998, 120, 1556.