ZEO-SIMULATION · A molecular investigation of Photocatalysis in Zeolites
FP6 — Marie Curie Actions (Human Resources and Mobility)
- Duration
- 2004-09-01 → 2005-08-31
- EU contribution
- €40,000
- Participants
- 1
- Scheme
- ERG
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Results in brief
Final Activity Report Summary - ZEO-SIMULATION (A Molecular Investigation of Photocatalysis in Zeolites)
We performed molecular simulations in zeolites and related nanoporous materials used as catalysts or adsorbents. Zeolites are solid materials at the forefront of nanotechnology. From a chemical and structural point of view, zeolites are nanoporous crystalline alumino-silicates with a rich variety of structures, compositions and industrial applications. The need to remove highly toxic compounds from air, soil and water with efficient catalysts is of increasing importance. Photocatalysis using zeolite catalysts is a relatively new process for the degradation of pollutants. The cavities in zeolites confine reactants to a particularly shaped space. Therefore, they act as a selective medium, leading the photochemical reactions to specific products. In a five years' project, which lasted from 2005 to 2009, we: 1. studied the interactions between the zeolites and the photosensitisers; 2. investigated adsorption and diffusion of substrates and sensitisers in zeolites; and 3. understood how the zeolite cages changed the photophysical properties of the sensitisers. Our main achievement during 2005 was the development of both new force fields and classical simulation approaches to study adsorption, diffusion and reaction in these structures. The development of these methods and sets of parameters was vital to initiate the second project part. By the time of the project completion we were using them to investigate the concentration of molecules at reaction conditions, the diffusion coefficient of several pollutants in a pore and the way in which the zeolite structure contributed to the free energy of the molecules located in the pores.
Data: CORDIS, © European Union
Project objective
Photocatalysis using zeolite is a relatively new process for the degradation of pollutants. Zeolites are crystalline structures with a network of interconnected tunnels and cages. The cavities in zeolites confine reactants to a particularly shaped space. Therefore, they act as a selective medium, directing the photochemical reactions to specific products. During photocatalysis zeolites serve either as inert supports for the photocatalitically active semiconductors or as porous adsorbents. In most cases the semiconductor is loaded in the zeolite and the resulting powder is illuminated to become an active catalyst. Photocatalysts adsorbed in zeolites have a higher efficiency than the photocatalyst on its own. This effect has been found for a variety of organic s such as benzene, azo dyes, propizamide, substituted toluenes, phenols, and pyridine that are photooxidised by TiO2. Despite the great interest and the applicability of this type of systems, little is known on the mechanism of catalysis. In this proposa l I put forward a research project aimed at reaching a sound grasp of the molecular aspects of photocatalysis in zeolites by means of a combination of computational methods.The final goal is to develop a molecular mechanism that can explain selective phot ocatalysis with zeolites as shape selective heterogeneous photocatalysts. Only a few of the more than 100 zeolites synthesized are currently used in photocatalysis. A deeper understanding of the underlying mechanisms can be used to evaluate the efficiency of many other zeolites and can lead to cheaper and more efficient photooxidation of pollutants.
Original text from CORDIS.
Participants
- UNIVERSIDAD PABLO DE OLAVIDE · SEVILLECoordinatorSpain
Links
Data: CORDIS, © European Union