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
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.