Understanding the movement, encapsulation, and energy barrier of water molecule diffusion into and in silicalites using Ab Initio calculations

Journal of Physical Chemistry B

Volumn 105, Issue 17, 2001, Pages 3409-3414

  Bossai, C ^a,b   Hannongbua, S ^a   Haberlandt, R ^b  

^a CHULALONGKORN UNIVERSITY   (Thailand)

^b UNIVERSITY OF LEIPZIG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SET SUPERPOSITION ERRORS; ENERGY BARRIER; HARTREE-FOCK CALCULATION; SILICALITES;

BINDING ENERGY; CRYSTAL ATOMIC STRUCTURE; DIFFUSION; ERROR CORRECTION; MOLECULAR ORIENTATION; PORE SIZE; QUANTUM THEORY; SILICON COMPOUNDS; WATER; ZEOLITES;

PHYSICAL CHEMISTRY;

EID: 0037013385     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp003337w     Document Type: Article

References (25)

1. Breck, D. W. Zeolite Molecular Sieves; Wiley: New York, 1974.
2. Kärger, J.; Ruthven, D. M. Diffusion in Zeolites and Other Microporous Solids; Wiley: New York, 1992.
3. Rao, C. N. R.; Natarajan, S.; Neeraj, S. J. Am. Chem. Soc. 2000, 122, 2810.
4. Davis, M. E. Microporous Mesoporous Mater. 1998, 21, 173.
5. Singh, A. P.; Kale, S. M. Catal. Today 1999, 49, 245.
6. Demontis, P.; Suffritti, G. B.; Tilocca, A. J. Phys. Chem. B, 1999, 103, 8141.
7. Vlugt, T. J. H.; Krishna R.; Smit, B. J. Phys. Chem. B 1999, 103, 1102.
8. Haberlandt, R. Thin Solid Films 1998, 330, 34.
9. Mikhailenko, S. D.; Kaliaguine, S.; Ghali, E. Microporous Mater. 1997, 11, 37.
10. Komiyama, M.; Kobayashi, M. J. Phys. Chem. B 1999, 103, 10651.
11. Flanigen, E. M.; Bennett, J. M.; Grose, R. W. Nature 1978, 271, 512.
12. Vigné-Maeder F.; Auroux, A. J. Phys. Chem. 1990, 94, 314.
13. Olson, D. H.; Kokotailo, G. T.; Lawton, S. L.; Meier, W. M. J. Phys. Chem. 1981, 85, 2238.
14. Hehre, W. J.; Random, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1987.
15. Francl, M. M.; Petro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; Defrees, D. J.; Pople, J. A. /. Chem. Phys. 1982, 77, 3654.
16. Benedict, W. S.; Gailar, N.; Plyler, E. K. J. Chem. Phys. 1956, 24, 1139.
17. 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 98, Revision A, Gaussian, Inc., Pittsburgh, PA, 1998.
18. June, L. R.; Bell, A. T.; Theodorou, D. N. J. Phys. Chem. 1990, 94, 1508.
19. June, L. R.; Bell, A. T.; Theodorou, D. N. J. Phys. Chem. 1992, 96, 1051.
20. Nicholas, J. B.; Trouw, F. R.; Mertz, J. E.; Iton, L. E.; Hopfinger, A. J. J. Phys. Chem. 1993, 97, 4149.
21. Zhu, W.; Van de Graaf, J. M.; Van den Broeke, L. P. J.; Kapteijn, F.; Moulijn, J. A. Ind. Eng. Chem. Res. 1998, 37, 1934.
22. Gergidis, L. N.; Theodorou, D. N. J. Phys. Chem. 1999, 103, 3380.
23. Vlugt, T. J. H.; Krishna, R.; Smit, B. J. Phys. Chem. B 1999, 103, 1102.
24. Takaba, H.; Koyama, A.; Nakao, S. I. J. Phys. Chem. 2000, 104, 6353.
25. Kärger, J. unpublished data.