Computational Catalysis Under Reaction Conditions: Spontaneous Formation of Cobalt Nano-Islands and Kinetic Role of Hydroxyl Groups during Fischer Tropsch Synthesis

To understand activity and selectivity, computational catalysis needs to account for reaction conditions. The stability of sigma-aromatic carbon and the CO coverage at B5 sites drive the spontaneous formation of cobalt nano-islands, creating active sites. The significant coverage and favorable orientation make hydroxyl groups potent hydrogenating agents during FT synthesis.