Computational studies of zeolite framework stability

R.A. Santen, van, G. Ooms, C.J.J. Ouden, den, B.W.H. Beest, van, M.F.M. Post

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For the purpose of detg. the relative stabilities of topol. different Al-free tetrahedral networks, Hartree-Fock-level ab-initio calcns. were done of the relative stability of 3-, 4-, 5-, and 6-unit SiO(OH)2 rings. Very small differences per T unit are found for the 4-, 5-, and 6-rings; however, the energy per T unit is unfavorable for the 3-ring. Rigid ion lattice minimization calcns. were performed on Al-free as well as high-Al-content zeolite systems. The results are discussed for ZSM-5, mordenite and faujasite structures. Very small energy differences, of the order of .apprx.20 kJ/mol, are again found for the Al-free networks. Open structures have less favorable energy than dense structures due to decreased Madelung energy. Large changes in relative energy are found on variation of the Al/Si ratio. Medium- and small-pore zeolites are much more sensitive to an increase in Al content than the wide-pore material. This should be ascribed to stacking of the cations in the channels of the zeolite. The implications of these results for zeolites synthesis are discussed
Originele taal-2Engels
TitelZeolite synthesis : developed from a symposium sponsored by the Division of Colloid and Surface Chemistry at the 196th national meeting of the American Chemical Society, Los Angeles, California, September 25 - 30, 1988
Plaats van productieLos Angeles, Calif
UitgeverijAmerican Chemical Society
Pagina's617-633
ISBN van geprinte versie0-8412-1632-0
DOI's
StatusGepubliceerd - 1989
Evenementconference; National Meeting of the American Chemical Society ; 196 (Los Angeles, Calif.) : 1988.09.25-30; 1988-09-25; 1988-09-30 -
Duur: 25 sep 198830 sep 1988

Publicatie series

NaamACS Symposium Series
Volume398
ISSN van geprinte versie0097-6156

Congres

Congresconference; National Meeting of the American Chemical Society ; 196 (Los Angeles, Calif.) : 1988.09.25-30; 1988-09-25; 1988-09-30
Periode25/09/8830/09/88
AnderNational Meeting of the American Chemical Society ; 196 (Los Angeles, Calif.) : 1988.09.25-30

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    Santen, van, R. A., Ooms, G., Ouden, den, C. J. J., Beest, van, B. W. H., & Post, M. F. M. (1989). Computational studies of zeolite framework stability. In Zeolite synthesis : developed from a symposium sponsored by the Division of Colloid and Surface Chemistry at the 196th national meeting of the American Chemical Society, Los Angeles, California, September 25 - 30, 1988 (blz. 617-633). (ACS Symposium Series; Vol. 398). American Chemical Society. https://doi.org/10.1021/bk-1989-0398.ch042