| title: | Quantum-chemical study of zeolites |
|---|---|
| reg no: | ETF6708 |
| project type: | Estonian Science Foundation research grant |
| subject: |
1.6. Physical, Analytical and Inorganic Chemistry |
| status: | accepted |
| institution: | TU Faculty of Physics and Chemistry |
| head of project: | Kaido Sillar |
| duration: | 01.01.2006 - 31.12.2009 |
| description: | Zeolites are microporous crystalline aluminosilicates that are used in the petrochemical industry as catalysts. This project is targeted to give a quantum-chemical description of the catalysis in zeolites. To study catalysis, one needs a good method to model the catalyst. At first, we plan to model catalytically active centres (bridging hydroxyl groups and alkali metal cations) in zeolites ZSM-5, Y and Mordenite. A lot of information about the active sites is obtained from monitoring (microcalorimetrically or spectroscopically for example) of the complex formation between the probe molecules and the active sites. It is utmost importance to know the correspondence between the structures of the complexes and the recorded spectral lines. For that reason, the complexes between different zeolites and probe molecules will be studied. The industrially important catalytic reaction – benzene alkylation – will be studied. To estimate the effect of the pore size and shape to this reaction, the alkylation reaction will be modelled in different zeolites (in zeolite Y and ZSM-5). The obtained information can be for a great help to increase the efficiency of the current catalytic processes and to new catalyst development. The improvement of industrial catalysis could lead to the more economical use of nature’s resources and to the reduction of the waste product formation |
| project group | ||||
|---|---|---|---|---|
| no | name | institution | position | |
| 1. | Peeter Burk | |||
| 2. | Martin Kutsar | |||
| 3. | Kaido Sillar | Tartu Ülikool | ||
| 4. | Jaana Tammiku-Taul | |||
| 5. | Kaido Tämm | |||