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.