Effects of reaction conditions on iron-catalyzed Fischer-Tropsch synthesis: A kinetic Monte Carlo study

Kinetic Monte Carlo simulations were carried out for Fischer-Tropsch synthesis in a wide range of industrially relevant reaction conditions. The macroscopic performance of different reaction conditions obtained from simulations quite agrees with experimental trends. In all examined conditions, H and CO are dominant species on catalyst surface. The rest intermediates only exist in small amount, and are controlled by H and CO coverages. Activity and selectivity for Fischer-Tropsch synthesis and water gas shift reaction are determined by surface H/CO ratio. Reaction conditions can directly change surface coverage of H, CO, and vacant sites, and consequently exert an influence on macroscopic performance of iron catalyst.