Fischer−Tropsch Mechanism Revisited:  Alternative Pathways for the Production of Higher Hydrocarbons from Synthesis Gas

Abstract

Evidence from density functional theory calculations that the main reaction pathway for the Fischer−Tropsch process on Co{0001} is not the carbide mechanism but an alternative branch starting with the hydrogenation of CO to an oxymethylidyne species. We show that hydrogenation is the main reaction path at realistic pressure using microkinetic simulations and thereby bridge the pressure gap in heterogeneous catalysis.