Desilication of SAPO-34: Reaction Mechanisms from Periodic DFT Calculations
| Autor: | Torstein Fjermestad, Ole Swang, Stian Svelle |
|---|---|
| Rok vydání: | 2015 |
| Předmět: |
inorganic chemicals
Reaction mechanism Silicon Chemistry chemistry.chemical_element Surfaces Coatings and Films Electronic Optical and Magnetic Materials Hydrolysis General Energy Adsorption Computational chemistry Atom Molecule Free energies Density functional theory Physical and Theoretical Chemistry |
| Zdroj: | The Journal of Physical Chemistry C. 119:2073-2085 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/jp510844v |
| Popis: | With the aim of understanding the desilication of SAPO-34, we compared three different reaction mechanisms for the hydrolysis of framework silicon by use of density functional theory (DFT) calculations. All three mechanisms are characterized by stepwise hydrolyses of Si–O–Al bonds. In the most favorable mechanism water molecules adsorb strongly to the Lewis acidic Al atoms neighboring the Si atom. Furthermore, evaluation of free energies reveals that an additional water molecule may catalyze the hydrolysis of the first Si–O–Al bond. |
| Databáze: | OpenAIRE |
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