Reactions and clustering of water with silica surface |
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Authors: | Ma Yuchen Foster A S Nieminen R M |
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Institution: | Laboratory of Physics, Helsinki University of Technology, P.O. Box 1100, Helsinki 02015, Finland. yma@fyslab.hut.fi |
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Abstract: | The interaction between silica surface 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 silica surface 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. |
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