Ab initio study of single and double point adsorption of carbon monoxide on clusters representing zeolites

Physical Chemistry Chemical Physics

Volumn 1, Issue 4, 1999, Pages 507-512

  Khodakov, Andrei ^a   Bates, S P ^a,b   Dwyer, John ^a   Windsor, Carl M ^a   Burton, Neil A ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

^b TRINITY COLLEGE DUBLIN   (Ireland)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; CARBON MONOXIDE; HYDROGEN; OXYGEN; ZEOLITE;

ADSORPTION; ARTICLE; CHEMICAL STRUCTURE; ENTHALPY; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR MODEL;

EID: 0033557488     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/a808404a     Document Type: Article

References (31)

1. 1 J. Dwyer, NATO ASI Ser. C, Mathematical and Physical Sciences, Ed. E. Derouane, F. Lemos, C. Naccache and F. Ribeiro, Kluwer, Dordrecht, 1992, vol. 352, p. 303.
2. 2 V. B. Kazansky, V. Yu Borovkov and L. M. Kustov, Proc. 8th Int. Cong. Catal., Berlin, Dechema Verlag Chemie, Weinheim, 1984, vol. 3, p. 3.
3. 3 V. B. Kazansky, Stud. Surf. Sci. Catal., 1991, 65, 117.
4. 4 M. A. Makarova, V. L. Zholobenko, K. Al-Ghefaili, N. Thompson, J. Dewing and J. Dwyer, J. Chem. Soc., Faraday Trans., 1994, 90, 1047.
5. 5 W. L. Earl, P. O. Fritz, A. A. V. Gibson and J. H. Lunsford, J. Phys. Chem., 1987, 91, 2091.
6. 6 C. L. Angell and P. C. Schaffer, J. Phys. Chem., 1966, 148, 526.
7. 7 L. M. Kustov, V. Z. Kazansky, S. Beran, L. Kubelkova and P. Jiru, J. Phys. Chem., 1987, 91, 5247.
8. 8 N. Echoufi and P. Gelin, J. Chem. Soc., Faraday Trans., 1992, 88, 1067.
9. 9 A. Zecchina, S. Bordiga, G. Spoto, D. Scarano, G. Petrini, G. Leofanti, M. Padovan and C. O. Arean, J. Chem. Soc., Faraday Trans., 1992, 88, 2959.
10. 10 M. Maache, A. Janin, J. C. Lavalley, J. F. Joly and E. Benazzi, Zeolites, 1993, 13, 419.
11. 11 M. A. Makarova, K. Al-Ghefaili and J. Dwyer, J. Chem. Soc., Faraday Trans., 1994, 90, 383.
12. 12 V. Gruver and J. J. Fripiat, J. Phys. Chem., 1994, 98, 8549.
13. 13 J. Szanyi and M. T. Paffett, Microporous Mater., 1996, 7, 201.
14. 14 A. Zecchina, S. Bordiga, C. Lamberti, G. Spoto, L. Carnelli and C. O. Arean, J. Phys. Chem., 1994, 98, 9577.
15. 15 A. Zecchina and C. O. Arean, Chem. Soc. Rev., 1996, 187.
16. 16 T. Hughes and H. M. White, J. Phys. Chem., 1967, 71, 2192.
17. 17 M. A. Makarova, K. Khalid and J. Dwyer, Microporous Mater., 1995, 4, 243.
18. 18 P. Ugliengo, V. P. Saunders and E. Garrone, J. Phys. Chem., 1989, 93, 5100.
19. 19 P. J. Ò Malley and J. Dwyer, Chem. Phys. Lett., 1988, 143, 97.
20. 20 S. P. Bates and J. Dwyer, J. Phys. Chem., 1993, 97, 5897.
21. 21 S. Bates and J. Dwyer, J. Mol. Struct. (THEOCHEM.), 1994, 303, 65.
22. 22 P. Strodel, K. M. Neyman, H. Knözinger and N. Rösch, Chem. Phys. Lett., 1995, 240, 547.
23. 23 J. Dwyer, NATO ASI Ser. B: Physics, Ed. D. Barthomeuf, E. Derouane and W. Hölderich, Plenum Press, New York and London, 1995, vol. 221, p. 241.
24. 24 A. Szabo and N. S. Ostlund, Modern Quantum Chemistry, Macmillan, New York, 1982, p. 320.
25. 25 A. D. Becke, Phys. Rev., 1988, A38, 3098; C. Lee, W. Yang and R. G. Parr, Phys. Rev., 1988, B37, 785.
26. 25 A. D. Becke, Phys. Rev., 1988, A38, 3098; C. Lee, W. Yang and R. G. Parr, Phys. Rev., 1988, B37, 785.
27. 26 A. D. Becke, J. Chem. Phys., 1983 98, 1993.
28. 27 (a) J. Sauer, Chem. Rev., 1989, 89, 199;
29. (b) S. F. Boys and F. Bernadi, Mol. Phys., 1970, 19, 553.
30. 28 S. Bates, PhD Thesis, UMIST, 1994.
31. 29 S. Beran, J. Phys. Chem., 1983, 87, 55.