Theoretical insight into h-Fe7C3 catalyzed Fischer–Tropsch synthesis: unraveling the C2+ product formation mechanism and surface-specific electronic descriptors

Abstract

Iron-based Fischer–Tropsch synthesis (FTS) is key for carbon-neutral clean carbon utilization. With an elusive C–C coupling mechanism for C₂₊, surface hydrocarbon species coupling on h-Fe₇C₃ surfaces via a carbide and CO insertion mechanism was systematically investigated by DFT. The (101) and (1) surfaces possess the potential to form C₂₊ products. The reactant Mulliken charge as a primary descriptor correlates complicated surfaces and activities.