Fig. 5. FTS kinetics from microkinetics simulation based on DFT energetics on Fe5C2(510) under typical reaction conditions, where pressures are 0.83, 1.67 and 0.1 MPa for CO, H2 and each product (including hydrocarbons, CO2 and H2O), respectively. Two types of reaction sites, the Fe site (*) and the C vacant site ($), are set at a ratio of 10 : 3 (0.77 : 0.23). (a) The steady-state rates in ln(r) as a function of temperature for CO consumption and CH4 formation and the apparent activation energy for CO + H2 and total hydrocarbons. (b) Steady-state surface coverage of the main species on Fe5C2(510) at 523 K and 623 K. (c) Plot for fitting the chain growth probability factor. (d) The product distributions at 523, 573 and 623 K. (e) Influence of CO partial pressure on FTY. The data from our simulation and the experiment by van Steen et al.70 are denoted in blue and red, respectively.
