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.
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Volume Title
School of Science |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2005
Department
Department of Applied Physics
Teknillisen fysiikan laitos
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