This first major research program at SynCat@Beijing is aimed at the surface chemistry of Fe Fischer-Tropsch catalysts in their working - carbidic - state. It ranges from catalyst preparation, formulation, characterization and testing as it is commonly done in a professional industrial laboratory, via surface science of nano-particles and single-crystals to molecular modeling by computational methods.
The large distance between the worlds of applied catalysis and the extremely simplified situations dealt with in molecular modeling will tried to be bridged by
(a) studies of planar model catalysts consisting of well-defined nanoparticles on planar supports which greatly simplifies the assessment of the catalyst's morphology, structure sensitivity and deactivation processes; and
(b) studies of the surface chemistry of iron and carbidic iron, which serve to validate the results of DFT studies and offer a better basis for understanding reaction mechanisms.