Atomistic mechanism of the adsorption of CFCs in zeolite as investigated by Monte Carlo simulation

Studies in Surface Science and Catalysis

Volumn 105 C, Issue , 1997, Pages 1811-1818

  Mizukami, Koichi ^a   Takaba, Hiromitsu ^a   Oumi, Yasunori ^a   Katagiri, Masahiko ^a   Kubo, Momoji ^a   Stirling, Andras ^a,c   Broclawik, Ewa ^a,d   Miyamoto, Akira ^a   Kobayashi, Satoru ^b   Kushiyama, Satoshi ^b   Mizuno, Koichi ^b  

^a TOHOKU UNIVERSITY   (Japan)

^b NATL INST FOR RSRC AND ENVIRON   (Japan)

^c INSTITUTE OF EXPERIMENTAL MEDICINE   (Hungary)

^d INSTITUTE OF CATALYSIS AND SURFACE CHEMISTRY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; ADSORPTION ISOTHERMS; ALUMINUM ALLOYS; CHLOROFLUOROCARBONS; COMPUTER GRAPHICS; DENSITY FUNCTIONAL THEORY; INTELLIGENT SYSTEMS; MICROPOROUS MATERIALS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; SILICON ALLOYS; TERNARY ALLOYS; ZEOLITES;

ADSORPTION MECHANISM; ATOMISTIC MECHANISM; DIFFERENT MECHANISMS; GCMC SIMULATION; GRAND CANONICAL MONTE CARLO; HIGH PRESSURE; LOW PRESSURES; POTENTIAL PARAMETERS;

CHLORINE COMPOUNDS;

EID: 0040765204     PISSN: 01672991     EISSN: None     Source Type: Book Series    
DOI: 10.1016/s0167-2991(97)80647-7     Document Type: Article

References (35)

1. M. J. Molina and F. S. Rowland, Nature, 249 (1974) 810.
2. J. C. Farman, B. G. Gardiner and J. D. Shanklin, Nature, 315 (1985) 207.
3. J. I. Darragh, GB Patent No. 1 578 933 (1980).
4. A. E. Feiring, US Patent No. 4 258 225 (1981).
5. A. E. Feiring, J. Fluorine Chem., 25 (1979) 7.
6. S. Imamura, T. Shiomi, S. Ishida, K. Utani and H. Jindai, Ind. Eng. Chem. Res., 29 (1990) 1758.
7. J. L. Graham, D. L. Hall and B. Dellinger, Env. Sci. Technol., 20 (1986) 703.
8. J. Skalny, V. Sobek, P. Lukac and A. Varga, Proc. 9th Int. Symp. Plasma Chem., (1989) 810.
9. A. P. Hangen and E. A. Elphingstone, J. Inor. Nucl. Chem., 36 (1974) 509.
10. R. Ohnishi, W. L. Wang and M. Ichikawa, Appl. Catal. A, 113 (1994) 29.
11. Y. Takita, T. Imamura, Y. Mizuhara, Y. Abe and T. Ishihara, Appl. Catal. B. 1 (1992) 79.
12. S. Kobayashi, K. Mizuno, S. Kushiyama, R. Aizawa, Y. Koinuma and H. Ohuchi, I&EC Research, 30 (1991) 2340.
13. S. Kobayashi, K. Mizuno, R. Aizawa, S. Kuahiyama, Y. Koinuma and H. Ohuchi, Ind. Eng. Chem. Res., 30 (1991) 2340.
14. S. Kobayashi, S. Kuṡhiyama, R. Aizawa, K. Mizuno, H. Ohuchi, and M. Shinbo, Nippon Kagaku Kaishi, (1994) 828.
15. H. J. F. Stroud, E. Richards, P. Limcharoen and N. G. Parsonage, J. Chem. Soc., Faraday Trans. 1, 72 (1976) 942.
16. S. J. Goodbody, K. Watanabe, D. MacGowan, J. P. R. B. Walton and N. Quirke, J. Chem. Soc., Faraday Trans., 87 (1991) 1951.
17. E. J. Maginn, A. T. Bell and D. N. Theodorou, J. Phys. Chem., 96 (1993) 4173.
18. P. R. van Tassel, H. T. Davis and A. V. McCormick, Langmuir, 10 (1994) 1257.
19. K. Kawamura, Molecular Dynamics Simulation (F. Yonezawa Ed.), Springer-Verlag, Berlin, 1992, p. 88.
20. H. Himei, M. Yamadaya, Y. Oumi, M. Kubo, A. Stirling, R. Vetrivel, E. Broclawik, and A. Miyamoto, Microporous Materials, under contribution.
21. W. Kohn and L. Sham, J. Phys. Rev., 140 (1965) 1133.
22. DMol version 2. 3. 5. San Diego; Biosym Technology, 1993.
23. B. Delley, J. Chem. Phys., 92 (1990) 508.
24. V. L. Moruzzi, J. F. Janok and A. R. Williams, Calculated Electronic Properties of Metals, New York, Pergamon, 1978.
25. Cerius2 Computational and Analytical Instrumentation User's Guide, Release 1.0, Molecular Simulations Inc., Massachusetts, USA (1994).
26. P. P. Ewald, Ann. Phys., 64 (1921) 253
27. D. J. Adams, Mol. Phys., 28 (1974) 1241.
28. D. J. Adams, Mol. Phys., 29 (1975) 307.
29. R. Q. Snurr, R. L. June, A. T. Bell, and D. N. Thedorou, Mol. Simul., 8 (1991) 73.
30. A. N. Fitch, H. Jobic, and A. Renouprez, J. Phys. Chem., 90 (1986) 1311.
31. J. M. Thomas and J. Klinowski, Adv. Catal. 33 (1985) 224.
32. J. Klinowski, S. Ramdas, J. M. Thomas, C. A. Fyte, and J. S. Hartman, J. Chem. Soc., Faraday Trans. 2, 78 (1982) 1025
33. B. Delley, Chem. Phys. Lett., 110 (1986) 329.
34. A. K. Rappe, C. J. Casewit, K. S. Colwell, W. A. Goddard III and W. M. Skiff, J. Am. Chem. Soc., 114 (1992) 10024.
35. G. K. Kramer, N. P. Farragher, B. W. H. van Beest, and R. A. van Santen, Phys. Rev. B, 43 (1991) 5068.