Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 111, Issue 49, Pages 18155-18158Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp077153u
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Funding
- Engineering and Physical Sciences Research Council [GR/S06233/01] Funding Source: researchfish
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A method for modeling the reactions of siliceous species is presented, which allows chemically accurate deprotonation and dimerization energetics to be calculated, at conditions reflecting those of high pH hydrothermal zeolite synthesis. The free energies of condensation reactions leading to silicate species up to the linear tetramer are considered at room temperature and at 450 K.
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