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Reactions and clustering of water with silica surface
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10.1063/1.1878652
/content/aip/journal/jcp/122/14/10.1063/1.1878652
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/14/10.1063/1.1878652

Figures

Image of FIG. 1.
FIG. 1.

silica cluster model used in the simulation. Red and yellow spheres indicate O and Si atoms, respectively.

Image of FIG. 2.
FIG. 2.

Hydrolysis process of a three-coordinated silicon atom connected with a one-coordinated oxygen atom by water trimer. For clarity, only atoms around the reaction site are shown. Red, yellow, and white spheres indicate O, Si, and H atoms, respectively. (a) A single water molecule is physisorbed on the silicon atom. (b) Two water molecules are adsorbed on the silicon atom. (c) The initial configuration of the system before reaction. (d) and (e) are the structures at and , respectively.

Image of FIG. 3.
FIG. 3.

Some information of the hydrolysis process shown in Fig. 2. (a) The time evolution of the length of bonds (solid), (dash), (dot), and (dash dot). (b) The time evolution of the potential energy of the system. (c) The time evolution of the Mulliken charges of (solid), , (dash), and (dot).

Image of FIG. 4.
FIG. 4.

Hydrolysis process of a three-coordinated silicon atom by water dimer. For clarity, only atoms around the reaction site are shown. Red, yellow, and white spheres indicate O, Si, and H atoms, respectively. The optimizing structures of the site (a) and the structures with one (b) and two (c) water molecules on this site. The structures at (d) and (e) after heating the structure in (c) to .

Image of FIG. 5.
FIG. 5.

Some information of the hydrolysis process shown in Fig. 4. (a) The time evolution of the length of bonds (dash dot), (dot), (dash), and (solid). (b) The time evolution of the potential energy of the system.

Image of FIG. 6.
FIG. 6.

Hydrolysis process of a protonated Si–O–Si bond by water dimer. For clarity, only atoms around the reaction site are shown. Red, yellow, and white spheres indicate O, Si, and H atoms, respectively. Optimizing structures after adding one (a) and two (b) water molecules around atom. (c) The structure at after heating the system (b) to .

Image of FIG. 7.
FIG. 7.

Hydrolysis process of a protonated Si–O–Si bond by water trimer. For clarity, only atoms around the reaction site are shown. Red, yellow, and white spheres indicate O, Si, and H atoms, respectively. (a) The initial configuration before reaction. The structures at (b), (c), and (d). After , the system was heated to .

Image of FIG. 8.
FIG. 8.

The one-coordinated oxygen site with the adsorption of one water molecule (a) and two water molecules (b).

Image of FIG. 9.
FIG. 9.

The two-coordinated silicon site with the adsorption of water monomer (a), dimer (b), trimer (c), (d), tetramer (e), and pentamer (f).

Tables

Generic image for table
Table I.

Information of the structures shown in Fig. 9.

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/content/aip/journal/jcp/122/14/10.1063/1.1878652
2005-04-13
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Reactions and clustering of water with silica surface
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/14/10.1063/1.1878652
10.1063/1.1878652
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