| EPSRC Reference: |
GR/S01986/01 |
| Title: |
A computational study of selective oxidation catalysis |
| Principal Investigator: |
De Leeuw, Professor NH |
| Other Investigators: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Biological Sciences |
| Organisation: |
Birkbeck College |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 September 2003 |
Ends: |
31 August 2006 |
Value (£): |
154,342
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| EPSRC Research Topic Classifications: |
| Catalysis & Applied Catalysis |
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| EPSRC Industrial Sector Classifications: |
| Chemicals |
No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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This project will characterise and elucidate the structures and reaction mechanisms in mixed metal oxide partial oxidation catalysts with emphasis on FeSb04, which is used in the selective oxidation of propene - a topic of considerable fundamental scientific interest and technological importance. The project will employ a powerful combination of computational methods. Simulation techniques interacting with experimental diffraction and FXAFS methods will be used to characterise the bulk structure of the material, followed by detailed investigation of surface structures and properties. Here, special attention will be paid first to the extent of antimony segregation, secondly to the structures and energies of surface oxygen vacancies, which are known to play a crucial role in the catalytic process and thirdly to the extent of oxygen diffusion between the surface and the bulk. Next, molecular sorption on the surfaces of FeSb04 will be modelled using both classical and quantum mechanical simulation methods. Recently developed quantum mechanical embedded cluster techniques will be used to elucidate the detailed mechanisms of the oxidation of propene to acrolein. The outcome of the project will be a detailed understanding at the molecular level of a key catalytic process.
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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
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| Date Materialised |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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| Project URL: |
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| Further Information: |
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| Organisation Website: |
http://www.bbk.ac.uk/ |