Pereira, JCG and Catlow, CRA and Price, GD (1998) Silica condensation reaction: an ab initio study. CHEM COMMUN (13) 1387 - 1388.
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Abstract
Ab initio techniques are used to investigate the mechanisms and energetics of condensation of two Si(OH)(4) monomers in a simulated hydrated environment; the calculated activation energies accord well with those measured for silica condensation in sol-gel systems.
| Type: | Article |
|---|---|
| Title: | Silica condensation reaction: an ab initio study |
| Keywords: | DENSITY-FUNCTIONAL CALCULATIONS, POLYMERIZATION, MOLECULES |
| UCL classification: | UCL > VP Research |
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