T. Nakazawa et al., An ab initio study on formation and desorption reactions of H2O molecules from surface hydroxyl groups in silicates, J NUCL MAT, 297(1), 2001, pp. 69-76
Effects of the Al atom on the formation and desorption reactions of H2O mol
ecules from surface hydroxyl groups in silicates have been investigated by
ab initio molecular calculations for Si(OH)(4) and (HO)(3)Si(OH)AL(OH)(3) c
luster models. The analysis of the potential energy profiles for the reacti
ons of surface hydroxyls shows that the H2O complex formation and the H2O d
esorption through the interaction of the surface hydroxyls with AI(OH), uni
ts yield relatively low activation energies. The low energies of these reac
tions are closely connected with the changes of geometrical parameters and
charge distributions caused by the interaction of the surface hydroxyls wit
h Al(OH)(3) units. (C) 2001 Elsevier Science B.V. All rights reserved.