UDFTSNCFTS · Using Density Functional Theory to Screen for New Catalysts for Fischer Tropsch Synthesis
FP6 — Marie Curie Actions (Human Resources and Mobility)
- Duration
- 2005-01-01 → 2006-12-31
- EU contribution
- €182,170
- Participants
- 1
- Scheme
- EIF
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Results in brief
Final Activity Report Summary - UDFTSNCFTS (Using Density Functional Theory to Screen for New Catalysts for Fischer Tropsch Synthesis)
We conducted theoretical investigations of two closely related important industrial chemical reactions, methanation and Fischer-Tropsch synthesis. Using insight from our calculations we were able to search for new and improved catalyst materials and predicted Fe-Ni alloys to be better and cheaper methanation catalysts than the industrial catalysts which were in use, namely Ni. Experiments verified our predictions and a patent was filed. We furthermore constructed microkinetic models that were able to reproduce experimental rates for the methanation reaction across the periodic table. By the time of the project completion the model was being extended to include longer hydrocarbon chain growth and lead to improved understanding and, hopefully, to the development of new and improved catalysts.
Data: CORDIS, © European Union
Project objective
Fischer Tropsch synthesis of hydrocarbons from hydrogen and carbon monoxide is one of the most important industrial processes and despite being used for 70 years the detailed mechanisms are not quite understood, in particular regarding the selectivity of the catalysts. We intend to use density functional computer simulations in order to gain a detailed knowledge of the catalytic reaction and try and pinpoint important parameters determining the activity and more importantly the selectivity of current Fischer Tropsch catalysts. Using this knowledge we will try and screen for new highly selective catalyst materials, possibly also with improved properties such as better resistance to degradation in time and lower operating temperature. In collaboration with experimental groups we will try and synthesise the proposed materials and determine their catalytic activity and selectivity. By combining experimental data and calculations we hope to further improve the performance of the proposed catalyst materials.
Original text from CORDIS.
Participants
- TECHNICAL UNIVERSITY OF DENMARK · LYNGBYCoordinatorDenmark
Links
Data: CORDIS, © European Union