Quick Search:

uzh logo
Browse by:
bullet
bullet
bullet
bullet

Zurich Open Repository and Archive 

Permanent URL to this publication: http://dx.doi.org/10.5167/uzh-24476

Trinh, TT; Jansen, A P J; van Santen, R A; VandeVondele, J; Meijer, E J (2009). Effect of Counter Ions on the Silica Oligomerization Reaction. ChemPhysChem, 10(11):1775-1782.

[img]PDF - Registered users only
1549Kb

Abstract

The silicate oligomerization reaction is key to sol-gel chemistry and zeolite synthesis. Numerous experimental and theoretical studies have addressed the physical chemistry of silicate oligomers in the prenucleation stage of siliceous zeolite formation. Here we report a study of a silica condensation reaction in aqueous solution in the presence of counter ions (Li+ and NH4+). Ab-initio molecular dynamics simulations have been used to construct reaction energy diagrams including transition state free energies. Contact with Li+ as well as NH4+ increases the activat ion energies of the dimerization step compared to the situation in the absence of counterions. The presence of NH4+ has no effect on consecutive oligomerization steps. Hence NH4+ will increase the relative formation rate of larger oligomers.

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Institute of Physical Chemistry
DDC:540 Chemistry
Date:09 June 2009
Deposited On:16 Dec 2009 15:14
Last Modified:28 Nov 2013 03:14
Publisher:Wiley-Blackwell
ISSN:1439-4235
Additional Information:Free access at DOI
Publisher DOI:10.1002/cphc.200900006
Citations:Web of Science®. Times Cited: 11
Google Scholar™

Users (please log in): suggest update or correction for this item

Repository Staff Only: item control page