Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 14, Issue 34, Pages 11969-11973Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp41194f
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Funding
- Netherlands Organisation for Scientific Research (NWO) as part of the ECHO Kinetic Monte Carlo simulations of zeolite synthesis'' [700.56.021]
- NRSC Catalysis Controlled by Chemical Design''
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We present a lattice-gas kinetic Monte Carlo model to investigate the formation of silicate oligomers, their aggregation and the subsequent gelation process. In the early oligomerization stage, the 3-rings are metastable, 5-rings and 6-rings are formed in very small quantities, 4-rings are abundant species, linear and branched species are transformed into more compact structures. Results reveal that the gelation proceeds from 4-ring containing species. A significant amount of 5-rings and 6-rings, sharing Si with 4-ring, form in the aging stage. These reveal the formation mechanism of silicate rings and clusters during zeolite synthesis.
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