Highly activated K-doped iron carbide nanocatalysts designed by computational simulation for Fischer-Tropsch synthesis

Abstract

Although the reaction results of numerous iron-based Fischer-Tropsch synthesis catalysts containing various promoters have been reported, the research on their theoretical foundation is still insufficient. In the present work, highly activated K-doped chi-Fe5C2/charcoal nanocatalysts were designed using calculations based on density functional theory (DFT), and then prepared using a melt-infiltration process and a subsequent incipient-wetness method of K precursors. The catalyst at K/Fe = 0.075 in an atomic ratio that bears small iron carbide nanoparticles of similar to 18 nm showed the highest activity (1.54 x 10(-4) mol(CO) g(Fe)(-1) s(-1)) and the best hydrocarbon yield (1.41 x 10(-3) g(HC) g(Fe)(-1) s(-1)), as well as a good selectivity for gasoline-range (C-5-C-12) hydrocarbon products in the high-temperature Fischer-Tropsch reaction.