- The role of water in silicate oligomerization reaction
- Physical Chemistry Chemical Physics
- Volume | Issue number
- 11 | 25
- Pages (from-to)
- Document type
- Faculty of Science (FNWI)
- Van 't Hoff Institute for Molecular Sciences (HIMS)
The silicate oligomerization reaction is key to sol-gel chemistry and zeolite synthesis. Numerous experimental and theoretical studies have been devoted to investigating the physical chemistry of silicate oligomers in the prenucleation stage of siliceous zeolite formation. Most of the previous quantum chemical computational work has used gas phase models or continuous solvent models for silica oligomerization. Here we apply Car-Parrinello molecular dynamics simulations with explicit inclusion of water molecules to investigate the reaction pathway for the anionic bond formation of siliceous oligomers. The rates of SiO-Si bond formation of linear or ring containing silicate oligomers become substantially enhanced, compared to gas phase results. The formation of 3-ring oligomer is more favorable than the formation of higher branched and ring silica oligomers.
- go to publisher's site
If you believe that digital publication of certain material infringes any of your rights or (privacy) interests, please let the Library know, stating your reasons. In case of a legitimate complaint, the Library will make the material inaccessible and/or remove it from the website. Please Ask the Library, or send a letter to: Library of the University of Amsterdam, Secretariat, Singel 425, 1012 WP Amsterdam, The Netherlands. You will be contacted as soon as possible.