Structure and dynamics of a Brønsted acid site in a zeolite: An ab initio study of hydrogen sodalite

Journal of Physical Chemistry B

Volumn 102, Issue 20, 1998, Pages 3974-3979

  Fois, Ettore ^a   Gamba, Aldo ^a   Tabacchi, Gloria ^a  

^a UNIVERSITY OF MILAN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000173968     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9808274     Document Type: Article

References (48)

1. Gottardi, G.; Galli, G. Natural Zeolites; Springer-Verlag: Berlin, 1985.
2. Meier, W. M.; Olson, D. H. Atlas of Zeolite Structure Types; Butterworth-Heinemann: London, 1992.
3. Breck, D. W. Zeolites Molecular Sieves; J. Wiley: New York, 1974.
4. Weitkamp, J. Proc. Ninth Int. Zeolite Conference; van Ballmoos, R., Higgins, J. B., Treacy, Eds.; Butterworth-Heinemann: London, 1992; pp 13-46.
5. Ward, J. W. J. Catal. 1968, 10, 34.
6. Martens, L. R.; Verdujin, J. P.; Mathys, G. M. Catal. Today 1997, 36, 451.
7. Sinclair, P. E.; Catlow, R. A. J. Chem. Soc., Faraday Trans. 1997, 93, 333. Blazkowski, S. R.; van Santen, R. A. J. Am. Chem. Soc. 1997. 119, 5020. Blazkowski, S. R.; van Santen, R. A. J. Phys. Chem. B 1997, 101, 2292.
8. Sinclair, P. E.; Catlow, R. A. J. Chem. Soc., Faraday Trans. 1997, 93, 333. Blazkowski, S. R.; van Santen, R. A. J. Am. Chem. Soc. 1997. 119, 5020. Blazkowski, S. R.; van Santen, R. A. J. Phys. Chem. B 1997, 101, 2292.
9. Sinclair, P. E.; Catlow, R. A. J. Chem. Soc., Faraday Trans. 1997, 93, 333. Blazkowski, S. R.; van Santen, R. A. J. Am. Chem. Soc. 1997. 119, 5020. Blazkowski, S. R.; van Santen, R. A. J. Phys. Chem. B 1997, 101, 2292.
10. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
11. Allen, M. P.; Tildesley, D. J. Computer Simulations of Liquids; Clarendon Press: Oxford, 1989.
12. Hohemberg, P.; Kohn, W. Phys. Rev. 1964, 136B, 864. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140A, 1133.
13. Hohemberg, P.; Kohn, W. Phys. Rev. 1964, 136B, 864. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140A, 1133.
14. Bibby, D. M.; Dale, M. P. Nature 1985, 317, 157.
15. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, 1989. Becke, A. D. J. Chem. Phys. 1992, 96, 2155. Perdew, J. P. Phys. Rev. B 1991, 33, 8822.
16. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, 1989. Becke, A. D. J. Chem. Phys. 1992, 96, 2155. Perdew, J. P. Phys. Rev. B 1991, 33, 8822.
17. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, 1989. Becke, A. D. J. Chem. Phys. 1992, 96, 2155. Perdew, J. P. Phys. Rev. B 1991, 33, 8822.
18. Troullier, N.; Martins, J. L. Phys. Rev. 1991, B43, 1993.
19. Kleinman, L.; Bylander, D. M. Phys. Rev. Lett. 1982, 48, 1425.
20. Hutter, J.; Ballone, P.; Bernasconi, M.; Pocher, P.; Fois, E.; Goedecker, S.; Parrinello, M.; Tuckerman, M. CPMD Version 3.0; MPI fur Festkoperforshung and IBM Research, 1990-1996.
21. Bosáček, V.; Beran, S.; Jirák, Z. J. Phys. Chem. 1982, 85, 3856. Czjzek, M.; Jobic, H.; Fitch, A. N.; Vogt, T. J. Phys. Chem. 1992, 96, 1535.
22. Bosáček, V.; Beran, S.; Jirák, Z. J. Phys. Chem. 1982, 85, 3856. Czjzek, M.; Jobic, H.; Fitch, A. N.; Vogt, T. J. Phys. Chem. 1992, 96, 1535.
23. Klinowski, J. Chem. Rev. 1991, 91, 1459. Brunner, E. Microporous Mater. 1995, 1, 431.
24. Klinowski, J. Chem. Rev. 1991, 91, 1459. Brunner, E. Microporous Mater. 1995, 1, 431.
25. Zecchina, A.; Otero Areán, C. Chem. Soc. Rev. 1996, 187.
26. Mortier, J. W.; Sauer, J.; Lercher, J. A.; Noller, H. J. Phys. Chem. 1984, 88, 905. Curtiss, L. A.; Brand, H.; Nicholas, J. B.; Iton, L. E. Chem. Phys. Lett. 1991, 184, 215. Sauer, J. Modelling of Structure and Reactivity in Zeolites; Catlow, C. R. A., Ed.; Academic Press Limited: London, 1992; pp 183-216. Nicholas, J. B.; Hess, A. C. J. Am. Chem. Soc. 1994, 116, 5428.
27. Mortier, J. W.; Sauer, J.; Lercher, J. A.; Noller, H. J. Phys. Chem. 1984, 88, 905. Curtiss, L. A.; Brand, H.; Nicholas, J. B.; Iton, L. E. Chem. Phys. Lett. 1991, 184, 215. Sauer, J. Modelling of Structure and Reactivity in Zeolites; Catlow, C. R. A., Ed.; Academic Press Limited: London, 1992; pp 183-216. Nicholas, J. B.; Hess, A. C. J. Am. Chem. Soc. 1994, 116, 5428.
28. Mortier, J. W.; Sauer, J.; Lercher, J. A.; Noller, H. J. Phys. Chem. 1984, 88, 905. Curtiss, L. A.; Brand, H.; Nicholas, J. B.; Iton, L. E. Chem. Phys. Lett. 1991, 184, 215. Sauer, J. Modelling of Structure and Reactivity in Zeolites; Catlow, C. R. A., Ed.; Academic Press Limited: London, 1992; pp 183-216. Nicholas, J. B.; Hess, A. C. J. Am. Chem. Soc. 1994, 116, 5428.
29. Mortier, J. W.; Sauer, J.; Lercher, J. A.; Noller, H. J. Phys. Chem. 1984, 88, 905. Curtiss, L. A.; Brand, H.; Nicholas, J. B.; Iton, L. E. Chem. Phys. Lett. 1991, 184, 215. Sauer, J. Modelling of Structure and Reactivity in Zeolites; Catlow, C. R. A., Ed.; Academic Press Limited: London, 1992; pp 183-216. Nicholas, J. B.; Hess, A. C. J. Am. Chem. Soc. 1994, 116, 5428.
30. Campana, L.; Selloni, A.; Weber, J.; Pasquarello, A.; Papai, I.; Goursot, C. Chem. Phys. Lett. 1994, 226, 245.
31. Schwartz, K.; Nusterer, E.; Blochl, P. E. Angew. Chem., Int. Ed. Engl. 1996, 35, 175. Schwartz, K.; Nusterer, E.; Margl, P.; Blochl, P. E. Int. J. Quantum Chem. 1997, 61, 369.
32. Schwartz, K.; Nusterer, E.; Blochl, P. E. Angew. Chem., Int. Ed. Engl. 1996, 35, 175. Schwartz, K.; Nusterer, E.; Margl, P.; Blochl, P. E. Int. J. Quantum Chem. 1997, 61, 369.
33. Shah, R.; Payne, M. C.; Gale, J. D. J. Phys. Chem. 1996, 100, 11688. Shah, R.; Payne, M. C.; Gale, J. D. Int. J. Quantum Chem. 1997, 61, 393.
34. Shah, R.; Payne, M. C.; Gale, J. D. J. Phys. Chem. 1996, 100, 11688. Shah, R.; Payne, M. C.; Gale, J. D. Int. J. Quantum Chem. 1997, 61, 393.
35. Haase, F., Sauer, J., Hutter, J. Chem. Phys. Lett. 1997, 266, 397.
36. Campana, L.; Selloni, A.; Weber, J.; Goursot, C. J. Phys. Chem. B 1997, 101, 9932.
37. Pelmenschickov, A. G.; Paukshtis, E. A.; Pavlov, V. I.; Yurchenko, E. N.; Ione, K. G.; Zhidomirov, G. M.; Beran, S. J. Phys. Chem. 1989, 93, 6725.
38. Fois, E.; Gamba, A. J. Phys. Chem. B 1997, 101, 4487. Fois, E.; Gamba, A.; Maric, D. Il Nuovo Cimento 1997, 19D, 1679.
39. Fois, E.; Gamba, A. J. Phys. Chem. B 1997, 101, 4487. Fois, E.; Gamba, A.; Maric, D. Il Nuovo Cimento 1997, 19D, 1679.
40. Soldi, A. Thesis, Universita' di Milano, 1997.
41. Hassan, J.; Grundy, H. D. Acta Crystallogr. 1984, B40, 6.
42. Filippone, F.; Buda, F.; Iarlori, S.; Moretti. G.; Porta, P. J. Phys. Chem. 1995, 99, 12883.
43. Wells, A. F. Structural Inorganic Chemistry, 5th ed.; Clarendon Press: Oxford, 1986.
44. Gonzales, O. G.; Bell, A. T.; Chakraborty, A. K J. Phys. Chem. B 1997, 101, 10058.
45. Wyart, J.; Sabatier, G. Bull. Soc. Fr. Mineral. Cristallogr. 1958, 81, 223.
46. Donnay, G.; Wyart, J.; Sabatier; G. Z. Kristallogr. 1959, 112, 161.
47. Pazè, C.; Bordiga, S.; Lamberti, C.; Salvalaggio, M.; Zecchina, A. J. Phys. Chem. B 1997, 101, 4740.
48. Madden, P. A. Liquids, Freezing and Glass Transition; Hansen, Ed.; Elsevier Science Publisher: Amsterdam, 1991; pp 548-627.