Reactions and clustering of water with silica surface

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© 2005 AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics, Volume 122, Issue 14 and may be found at http://scitation.aip.org/content/aip/journal/jcp/122/14/10.1063/1.1878652.

URL

Journal Title

Journal ISSN

Volume Title

School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Date

2005

Department

Department of Applied Physics
Teknillisen fysiikan laitos

Major/Subject

Mcode

Degree programme

Language

en

Pages

144709/1-6

Series

The Journal of Chemical Physics, Volume 122, Issue 14

Abstract

The interaction between silicasurface and water is an important topic in geophysics and materials science, yet little is known about the reaction process. In this study we use first-principles molecular dynamics to simulate the hydrolysis process of silicasurface using large cluster models. We find that a single water molecule is stable near the surface but can easily dissociate at three-coordinated silicon atom defect sites in the presence of other water molecules. These extra molecules provide a mechanism for hydrogen transfer from the original water molecule, hence catalyzing the reaction. The two-coordinated silicon atom is inert to the water molecule, and water clusters up to pentamer could be stably adsorbed at this site at room temperature.

Description

Keywords

silica, hydrolysis

Other note

Citation

Ma, Yuchen & Foster, Adam S. & Nieminen, R. M. 2005. Reactions and clustering of water with silica surface. The Journal of Chemical Physics. Volume 122, Issue 14. 144709/1-6. ISSN 1089-7690 (electronic). ISSN 0021-9606 (printed). DOI: 10.1063/1.1878652