Nonempirical modeling of interactions between water molecules and zeolite lattice defects

Authors
Domracheva, TM Novakovskaya, YV Stepanov, NF
Citation
Tm. Domracheva et al., Nonempirical modeling of interactions between water molecules and zeolite lattice defects, RUSS J PH C, 74(1), 2000, pp. 121-126
Citations number
10
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY
ISSN journal
00360244 → ACNP
Volume
74
Issue
1
Year of publication
2000
Pages
121 - 126
Database
ISI
SICI code
0036-0244(200001)74:1<121:NMOIBW>2.0.ZU;2-9
Abstract
A molecular model for adsorption of water on aluminum coordination bonded w ith three oxygen atoms of the zeolite lattice is suggested. Calculations in the Hartree-Fock approximation predict the existence of two mechanisms of the formation of proton-donor sites in zeolites with the participation of w ater.