Mechanism and microkinetics of the Fischer–Tropsch reaction

• DOI: 10.1039/c3cp52506f
• Publication Date: 2013-08-21T13:01:04Z
• Authors: R. A. van Santen; A. J. Markvoort; I. A. W. Filot; M. M. Ghouri; E. J. M. Hensen
• Keywords: Fischer–Tropsch process; Chain termination; Chain reaction; Reaction intermediate

The increasing availability of quantum-chemical data on surface reaction intermediates invites one to revisit unresolved mechanistic issues in heterogeneous catalysis. One such issue particular current interest is the molecular basis Fischer-Tropsch reaction. Here we review understanding this that converts synthesis gas into longer hydrocarbons where especially elucidate recent progress due contributions computational This perspective highlights theoretical approach catalysis aims for kinetic prediction from first principle data. Discussion point view interesting because several options available There are many proposals nature monomeric single C atom containing intermediate inserted growing hydrocarbon chain as well itself. Two dominant conflicting will be compared carbide mechanism and CO insertion mechanism, which involve cleavage C-O bond before incorporation a CHx species (the mechanism) or after mechanism). choice has important consequences. Since it based information also affects structure sensitivity hence influences catalyst composition. We show how relative stability relevant estimates rate constants corresponding elementary reactions provides firm foundation analysis allows discriminate between different options. paper concluded with short section dealing needs future research. Many key questions physical chemistry study relate topics further research fundamental aspects