Density functional study of methane interaction with alkali and alkaline-earth metal cations in zeolites

Langmuir

Volumn 14, Issue 19, 1998, Pages 5559-5567

  Ferrari, Anna Maria ^a   Neyman, Konstantin M ^a   Huber, Silvia ^b   Knözinger, Helmut ^b   Rösch, Notker ^b  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; ALKALI METALS; ALKALINE EARTH METALS; INFRARED SPECTROSCOPY; ION EXCHANGE; MATHEMATICAL MODELS; METHANE; MOLECULAR VIBRATIONS; POSITIVE IONS; SILICA;

DENSITY FUNCTIONAL THEORY;

ZEOLITES;

EID: 0032162928     PISSN: 07437463     EISSN: None     Source Type: Journal    
DOI: 10.1021/la980017j     Document Type: Article

References (33)

1. Zaki, M. I.; Knözinger, H. J. Catal. 1987, 119, 311.
2. Knözinger, H. In Adsorption on Ordered Surfaces of Ionic Solids and Thin Films; Springer Series in Surface Science; Freund, H.-J., Umbach, E., Eds.; Springer-Verlag: Berlin, 1993; Vol. 33, p 257.
3. Yamazaki, T.; Watanuki, I.; Ozawa, S.; Ogino, Y. Langmuir 1988, 4, 433.
4. Khodakov, A. Y.; Kustov, L. M.; Kazansky, V. B.; Williams, C. J. Chem. Soc., Faraday Trans. 1993, 89, 1393.
5. Herzberg, G. Molecular Spectra and Molecular Structure. II. Infrared and Raman Spectra of Polyatomic Molecules; Van Nostrand Co.: Princeton, 1968.
6. Huber, S.; Knözinger, H. Chem. Phys. Lett. 1995, 244, 111.
7. Kaye, G. W. C., Laby, T., Eds. Tables of Physical and Chemical Constants, Longman: London, 1973.
8. Cohen de Lara, E.; Seluodeux, R. J. Chem. Soc., Faraday Trans. I 1983, 79, 2271.
9. Ferrari, A. M.; Ugliengo, P.; Garrone, E. J. Chem. Phys. 1996, 105, 4129.
10. Ferrari, A. M.; Neyman, K. M.; Rösch, N. J. Phys. Chem. B 1997, 101, 9292.
11. Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5929.
12. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
13. Internet address: http://www.emsl.pnl.gov: 2080/forms/basis-form.html. Extensible Computational Chemistry Environment Basis Set Database, Version 1.0; Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352.
14. Russo, T. V.; Martin, R. L.; Hay, J. J. Phys. Chem. 1995, 99, 17085.
15. Glendening, E. D.; Feller, D.; Thompson, M. A. J. Am. Chem. Soc. 1994, 116, 10657.
16. Feller, D.; Glendening, E. D.; Woon, D. E.; Feyereisen, M. W. J. Chem. Phys. 1995, 103, 3256.
17. Gaussian 94, Revision D.4; 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 Inc.: Pittsburgh, PA, 1995.
18. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
19. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
20. Civalleri, B.; Garrone, E.; Ugliengo, P. J. Mol. Struct. (THEOCHEM) 1997, 419, 227.
21. Hiller, R. E.; Straley, J. W. J. Mol. Spectrosc. 1978, 48, 177.
22. Duncan, J. L.; Mills, I. M. Spectrochim. Acta 1964, 20, 523.
23. Bose, T. K.; Sochanski, J. S. J. Chem. Phys. 1972, 57, 3592.
24. Choi, C. H.; Kertesz, M. J. Phys. Chem. 1996, 100, 16530.
25. Boys, S. F.; Bernardi F. Mol. Phys. 1970, 19, 553.
26. Lamberti, C.; Bordiga, S.; Geobaldo, F.; Zecchina, A.; Otero Areán, C. J. Chem. Phys. 1995, 103, 3158.
27. Barthomeuf, D. Catal. Rev. 1996, 38, 521.
28. Barr, T. L.; Lishka, M. A. J. Am. Chem. Soc. 1986, 108, 3178.
29. Okamoto, Y.; Ogawa, M.; Maezawa, A.; Inanaka, T. J. Catal. 1968, 112, 427.
30. Kostov, L. M.; Kazansky, V. B. J. Chem. Soc., Faraday Trans. I 1991, 87, 2675.
31. Bordiga, S.; Garrone, E.; Lamberti, C.; Zecchina, A.; Otero Areán C.; Kazansky, V. B.; Kustov, L. M. J. Chem. Soc., Faraday Trans. I 1994, 90, 3367.
32. Senchenya, I. N.; Kazansky, V. B. Kinet. Katal. 1988, 29, 1131.
33. Fitch, A. N.; Jobie, H.; Renouprez, A. J. Phys. Chem. 1986, 90, 1311.