Ab initio molecular dynamics simulation of methanol interacting with acidic zeolites of different framework structure

Microporous and Mesoporous Materials

Volumn 35-36, Issue , 2000, Pages 379-385

  Haase, Frank ^a   Sauer, Joachim ^a  

^a HUMBOLDT UNIVERSITY   (Germany)

Author keywords

Ab initio calculations; Acidity scale; Methanol adsorption; Zeolites

Indexed keywords

ACIDITY; ADSORPTION; MATHEMATICAL MODELS; METHANOL; MOLECULAR DYNAMICS; MOLECULES; PROBABILITY DENSITY FUNCTION;

AB INITIO MOLECULAR DYNAMICS SIMULATION; ACIDIC ZEOLITES; ADSORPTION ENERGIES; CHABAZITE; DEPROTONATION ENERGIES; PLANE WAVE BASIS SET;

ZEOLITES;

CATALYST; ZEOLITE;

EID: 0033627508     PISSN: 13871811     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1387-1811(99)00235-8     Document Type: Article

References (33)

1. Haag W., Lago R., Weisz P.B. Nature (London). 309:1984;589.
2. Galli G., Parrinello M. Computer Simulations in Material Science. 1991;283-304 Kluwer Academic Publishers, Dordrecht.
3. Sauer J., Kölmel C., Haase F., Ahlrichs R. von Ballmoos R., Higgins J.B., Treacy M.M.J. Proceedings of the 9th International Zeolite Conference, Montreal, Canada, 1992. vol. II:1993;679 Butterworth-Heinemann, London.
4. Gale J.D., Catlow C.R.A., Carruthers J.R. Chem. Phys. Lett. 216:1993;155.
5. Haase F., Sauer J. J. Phys. Chem. 98:1994;3083.
6. Blaszkowski S.R., van Santen R. J. Phys. Chem. 99:1995;11728.
7. Haase F., Sauer J. J. Am. Chem. Soc. 117:1995;3780.
8. Nusterer E., Blöchl P.E., Schwarz K. Angew. Chem. Int. Ed. 35:1996;175.
9. Nusterer E., Blöchl P.E., Schwarz K. Chem. Phys. Lett. 253:1996;448.
10. Shah R., Gale J.D., Payne M.C. J. Phys. Chem. 100:1996;11688.
11. Shah R., Gale J.D., Payne M.C. Science. 271:1996;1395.
12. Haase F., Sauer J., Hutter J. Chem. Phys. Lett. 266:1997;397.
13. Stich I., Gale J., Terakura K., Payne M.C. Chem. Phys. Lett. 283:1998;402.
14. Greatbanks S.P., Hillier I.H., Burton N.A. J. Chem. Phys. 105:1996;3770.
15. Hutter J., Ballone P., Bernasconi M., Focher P., Fois E., Goedecker St., Parrinello M., Tuckerman M. CPMD Version 3.0. 1990-1996;MPI für Festkörper forschung Stuttgart and IBM Research.
16. Dick B.G., Overhauser A.W. Phys. Rev. 112:1958;90.
17. Schröder K.-P., Sauer J. J. Phys. Chem. 100:1996;11043.
18. Perdew J.P., Wang Y. Phys. Rev. B. 33:1986;8800.
19. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., Fiolhais C. Phys. Rev. B. 46:1992;6671.
20. Perdew J.P. Phys. Rev. B. 33:1986;8822.
21. Vanderbilt D. Phys. Rev. B. 41:1990;7892.
22. Bachelet G.B., Hamann D.R., Schlüter M. Phys. Rev. B. 26:1982;4199.
23. Car R., Parrinello M. Phys. Rev. Lett. 55:1985;2471.
24. Hutter J., Tuckerman M., Parrinello M. J. Chem. Phys. 102:1995;859.
25. Nosé S. Mol. Phys. 52:1984;255.
26. Hoover W.G. Phys. Rev. A. 31:1985;1695.
27. Aue D.H., Bowers M.T. Bowers M.T. Gas Phase Ion Chemistry. vol. 2:1979;1-51 Academic Press, New York.
28. Eichler U., Brändle M., Sauer J. J. Phys. Chem. B. 101:1997;10035.
29. Brändle M., Sauer J. J. Am. Chem. Soc. 120:1998;1556.
30. Heeribout L., Doremieux-Morin C., Kubelkova L., Vincent R., Fraissard J. Catal. Lett. 43:1997;143.
31. Luz Z., Vega A.J. J. Phys. Chem. 91:1987;374.
32. Haase F., Sauer J. J. Am. Chem. Soc. 177:1995;3780.
33. Lee C.C., Gorte R.J., Farneth W.E. J. Phys. Chem. B. 101:1997;3811.