An ab initio study on formation and desorption reactions of H2O molecules from surface hydroxyl groups in silicates

Citation
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
Citations number
35
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science","Nuclear Emgineering
Journal title
JOURNAL OF NUCLEAR MATERIALS
ISSN journal
0022-3115 → ACNP
Volume
297
Issue
1
Year of publication
2001
Pages
69 - 76
Database
ISI
SICI code
0022-3115(200107)297:1<69:AAISOF>2.0.ZU;2-S
Abstract
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.