Details
| Original language | English |
|---|---|
| Pages (from-to) | 5105-5111 |
| Number of pages | 7 |
| Journal | Chemistry of materials |
| Volume | 22 |
| Issue number | 17 |
| Publication status | Published - 14 Sept 2010 |
Abstract
The initial step of the sol-gel process, that is, the condensation of two molecules of silicic acid has been studied by means of density functional theory. The chosen system represents the reagents under basic reaction conditions. Calculations were performed in the gas phase as well as by employing a solvent model for aqueous solution. For both systems, a reaction intermediate with one pentacoordinated silicon center was found as the most stable structure. The influence of intramolecular hydrogen bonds on the stability of the intermediate structure is discussed, and different pathways for the subsequent condensation step are investigated. Furthermore, the effect of fluoride substitution on the reaction path is investigated.
ASJC Scopus subject areas
- Chemistry(all)
- General Chemistry
- Chemical Engineering(all)
- General Chemical Engineering
- Materials Science(all)
- Materials Chemistry
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In: Chemistry of materials, Vol. 22, No. 17, 14.09.2010, p. 5105-5111.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Initial steps of the sol-gel process
T2 - Modeling silicate condensation in basic medium
AU - Henschel, Henning
AU - Schneider, Andreas M.
AU - Prosenc, Marc H.
PY - 2010/9/14
Y1 - 2010/9/14
N2 - The initial step of the sol-gel process, that is, the condensation of two molecules of silicic acid has been studied by means of density functional theory. The chosen system represents the reagents under basic reaction conditions. Calculations were performed in the gas phase as well as by employing a solvent model for aqueous solution. For both systems, a reaction intermediate with one pentacoordinated silicon center was found as the most stable structure. The influence of intramolecular hydrogen bonds on the stability of the intermediate structure is discussed, and different pathways for the subsequent condensation step are investigated. Furthermore, the effect of fluoride substitution on the reaction path is investigated.
AB - The initial step of the sol-gel process, that is, the condensation of two molecules of silicic acid has been studied by means of density functional theory. The chosen system represents the reagents under basic reaction conditions. Calculations were performed in the gas phase as well as by employing a solvent model for aqueous solution. For both systems, a reaction intermediate with one pentacoordinated silicon center was found as the most stable structure. The influence of intramolecular hydrogen bonds on the stability of the intermediate structure is discussed, and different pathways for the subsequent condensation step are investigated. Furthermore, the effect of fluoride substitution on the reaction path is investigated.
UR - http://www.scopus.com/inward/record.url?scp=77956418999&partnerID=8YFLogxK
U2 - 10.1021/cm100401f
DO - 10.1021/cm100401f
M3 - Article
AN - SCOPUS:77956418999
VL - 22
SP - 5105
EP - 5111
JO - Chemistry of materials
JF - Chemistry of materials
SN - 0897-4756
IS - 17
ER -