@inproceedings{8033c40519564327847778823402b5d1,
title = "Computational studies of zeolite framework stability",
abstract = "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",
author = "\{Santen, van\}, R.A. and G. Ooms and \{Ouden, den\}, C.J.J. and \{Beest, van\}, B.W.H. and M.F.M. Post",
year = "1989",
doi = "10.1021/bk-1989-0398.ch042",
language = "English",
isbn = "0-8412-1632-0",
series = "ACS Symposium Series",
publisher = "American Chemical Society",
pages = "617--633",
booktitle = "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",
address = "United States",
note = "conference; National Meeting of the American Chemical Society ; 196 (Los Angeles, Calif.) : 1988.09.25-30; 1988-09-25; 1988-09-30 ; Conference date: 25-09-1988 Through 30-09-1988",
}