| EPSRC Reference: |
GR/M13640/01 |
| Title: |
NUMERICAL MODELLING OF STRUCTURE-FUNCTION RELATIONSHIPS IN SUPPORTED-METAL CATALYSTS |
| Principal Investigator: |
Gladden, Professor L |
| Other Investigators: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Chemical Engineering and Biotechnology |
| Organisation: |
University of Cambridge |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
31 March 1999 |
Ends: |
29 September 2002 |
Value (£): |
114,257
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| EPSRC Research Topic Classifications: |
| Catalysis & Applied Catalysis |
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| EPSRC Industrial Sector Classifications: |
| Chemicals |
Pharmaceuticals and Biotechnology |
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| Panel History: |
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Summary on Grant Application Form |
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The aim of this project is to extend our preliminary studies of the Monte Carlo modelling of oxide-supported metal catalyst to examine the potential of this method for predicting activity and selectivity characteristics, and also to validate or modify existing reaction mechanisms for three hydrogenation reactions occurring on platinum/silica catalysts. Existing Monte Carlo codes developed within the group to model hydrogenation reactions on a homogeneous surface, and adsorption on energetically and geometrically heterogeneous surfaces will be integrated to see of quantitative agreement between laboratory microreactor data and numerical simulation can be achieved. A fixed bed grandientless spinning basket reactor for kinetics measurements will be constructed in collaboration with Cambridge Reactor Design. By using just two types of silica but using different catalyst preparation methods we aim to constrain the features of the catalyst surface that are to be reflected in the numerical models to metal-particle size distribution, hydroxyl groupings and siloxane ring structures. For a given reaction, modifications to the existing mechanism will be incorporated in to the simulation code, if necessary, to see if agreement improves between the prediction of the simulations and the results of hydrogen/ deuteriumexchange, and activity/selectivity/kinetics measurements.
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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.cam.ac.uk |