Quantum chemical study of low-pressure adsorption in zeolitic materials

Journal of Physical Chemistry B

Volumn 105, Issue 20, 2001, Pages 4663-4668

  De Luca, G ^a   Arbouznikov, Alexei ^a   Goursot, Annick ^a   Pullumbi, Pluton ^b  

^a INSTITUT CHARLES GERHARDT   (France)

^b AIR LIQUIDE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BOLTZMANN STATISTICS; CATIONIC SITE; GAS SEPARATION ADSORBENTS; ISOSTERIC HEATS OF ADSORPTION; LOW PRESSURE ADSORPTION;

ADSORBENTS; ADSORPTION; ADSORPTION ISOTHERMS; MOLECULES; NITROGEN; OXYGEN; POSITIVE IONS; PRESSURE; QUANTUM THEORY; STATISTICAL METHODS; THERMAL EFFECTS;

ZEOLITES;

EID: 0035942907     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0033115     Document Type: Article

References (34)

1. Jasra, R. V.; Choudary, N. V.; Bhat, T. S. G. Sep. Sci. Technol. 1991, 26, 885.
2. Dunne, J. A.; Mariwala, R.; Rao, M.; Sircar, S.; Gorte, R. J.; Myers, A. L. Langmuir 1996, 12, 5888.
3. Dunne, J. A.; Rao, M.; Sircar, S.; Gorte, R. J.; Myers, A. L. Langmuir 1996, 12, 5896.
4. Miller, G. W.; Knaebel, K. S.; Ikels, K. G. AIChE J. 1987, 33, 194.
5. Boniface, H. A.; Ruthven, D. M. Gas Sep. Purif. 1993, 7, 183.
6. Soriel, G. A.; Granville, W. H.; Daly, W. O. Chem. Eng. Sci. 1983, 38, 1517.
7. Verelst, H.; Baron, G. V. J. Chem. Eng. Data 1985, 30, 66.
8. Talu, O.; Myers, A. L. AIChE J. 1988, 34, 1887.
9. Sircar, S. Ind. Eng. Chem. Res. 1991, 30, 1032.
10. Langmuir, I. J. Am. Chem. Soc. 1918, 40, 1361.
11. Sircar, S. Myers, A. L. Surf. Sci. 1988, 205, 353.
12. Gerofolini, G. F.; Rudzinski, W. In Equilibria and Dynamics of Gas Adsorption on Heterogeneous Solid Surfaces; Ruzinski, W., Steele, W. A., Zgrablich, G., Eds.; Studies in Surface Science and Catalysis, Vol. 104; Elsevier: Amsterdam, 1997; pp 1-104.
13. Lee, A. K. K.; Basmadjian, D. Can. J. Chem. Eng. 1970, 48, 682.
14. Karavias, F.; Myers, A. L. Mol Simul. 1991, 8, 23.
15. Razmus, D. M.; Hall, C. K. AIChE J. 1991, 37, 769.
16. Watanabe, K.; Austin, N.; Stapleton, M. R. Mol. Simul. 1995, 15, 197.
17. Goursot, A.; Vasilyev, V.; Arbuznikov, A. J. Phys. Chem. 1997, 101, 6420.
18. Arbuznikov, A.; Vasilyev, V.; Goursot, A. Surf. Sci. 1998, 397, 395.
19. Pullumbi, P.; Lignières, J.; Arbuznikov, A.; Goursot, A. In Metal-Ligand Interactions in Chemistry, Physics and Biology; Russo, N., Ed.; NATO ASI Series; Plenum: New York, 1999.
20. Atkins, P. W. Physical Chemistry; Oxford University Press: Oxford, U.K., 1998.
21. Vitale, G.; Bull, L. M.; Morris, R. E.; Cheetham, A. K.; Toby, B. H.; Coe, C. G.; MacDougall, J. E.; J. Phys. Chem. 1995, 99, 16087.
22. Catalysis 4.0 Software User Manual; Biosym Technologies: San Diego, CA, 1993.
23. St-Amant, A.; Salahub, D. R. Chem. Phys. Lett. 1990, 169, 387.
24. (a) St-Amant, A.; Salahub, D. R. Chem. Phys. Lett. 1990, 169, 38724.
25. (b) Casida, M. E.; Daul, C. A.; Goursot, A.; Koester, A.; Petterson, L.; Proynov, E.; St-Amant, A.; Salahub, D. R.; Duarte, H.; Godbout, N.; Guan, J.; Jamorski, C.; Leboeuf, M.; Malkin, V.; Malkina, O.; Sim, F.; Vela, A. deMon Software, deMon-KS3 Module; University of Montreal: Montreal, Canada, 1996.
26. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
27. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
28. A. Arbuznikov, G. De Luca, A. Goursot, and P. Pullumbi, manuscript in preparation.
29. Adalmson, A. W. Physical Chemistry of Surfaces; Wiley: New York, 1990; p 588.
30. Peiers, J. C.; De Proft, F.; Baron, G.; Van Alsenoy, C.; Geerlings, P. Chem. Commun. 1997, 531.
31. Martens, J. A.; Ghys, D.; Van de Voorde, M.; Verelst, H.; Baron, G.; Jacdos, P. A. Separation Technology; Vansant, E. F., Ed.; Elsevier: Amsterdam, 1991; p 819.
32. Miller, G. W.; Knaebel, K. S.; Ikels, K. G. AIChE J. 1987, 33, 194.
33. Mathias, P. M.; Kumar, R.; Moyer, J. D.; Scork, J. M.; Srinivasan, S. R.; Anvil, S. R.; Talu, O. Ind. Eng. Chem. Res. 1996, 35, 2477.
34. Sorial, G. A.; Granville, W. H.; Daly, W. O. Chem. Eng. Sci. 1983, 38, 1517.