Tuesday, September 22, 2009, 11:00 am — Bldg. 735 - Conf Rm B
The current work applies theoretical, Density Functional Theory (DFT) methods to evaluate the thermochemistry and kinetics for Fischer Tropsch Synthesis (FTS), a promising gas-to-liquids process for the production of diesel. Our comparative study of Iron and Cobalt catalysts identifies direct CO-dissociation as a potential Rate Determining Step (RDS). Ultimately, H-assisted alternatives to direct CO-dissociation are presented as a viable mechanistic pathway. We also demonstrate how DFT based methods can be fruitfully applied to perform systematic screening of bimetallic alloys for the discovery of novel poison-resistant catalysts for various catalytic applications.
Hosted by: Mark Hybertsen
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