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

• Published in: Journal of materials chemistry. A, Materials for energy and sustainability Vol. 2; no. 35; pp. 14371 - 14379
• Main Authors: Park, Ji Chan, Yeo, Sang Chul, Chun, Dong Hyun, Lim, Jung Tae, Yang, Jung-Il, Lee, Ho-Tae, Hong, Sungjun, Lee, Hyuck Mo, Kim, Chul Sung, Jung, Heon
• Format: Journal Article
• Language: English
• Published: 01.01.2014
• ISSN: 2050-7488; 2050-7496
• DOI: 10.1039/C4TA02413C

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 χ-Fe 5 C 2 /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 ∼18 nm showed the highest activity (1.54 × 10 −4 mol CO g Fe −1 s −1 ) and the best hydrocarbon yield (1.41 × 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.