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manuscript 22nov2013 final submitted

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Microkinetics of oxygenate formation in the Fischer-Tropsch reaction  Minhaj Ghou ri 1,2 , Rutger A. van Santen 1,2 1 Laboratory of Inorganic Materials Chemistry, Department of Chemical Engineering and Chemistry, 2 Institute for Complex Molecular Systems, Eindhoen !niersity of "echnology, #$ %ox &1', &())M%, Eindhoen, "he *etherlands Abstract Microkinetics simulations are presented on the intrinsic activity and selectivity of the Fischer-Tropsch reaction. Two different chain growth mechanisms are compared: the carbide mechanism and the CO insertion mechanism. Catalyst performance is compared based on quantum-chemical data on reaction rate parameters available in the literature. Within the carbide mechanism where CH x  is the monomer species inserted into the growing hydrocarbon chain, essential for high chain growth is a high ratio of apparent rate constant of the CO to CH x  transformation versus the apparent rate constant for CH x  to methane formation. Hydrogen activation of CO becomes the preferred C-O bond cleavage step when direct CO activation has too high an activation barrier. The CO insertion chain growth mechanism is not found to produce higher hydrocarbons, except for ethylene and acetaldehyde or the corresponding 1

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