Theoretical Insight into h-Fe7C3 Catalyzed Fischer-Tropsch Synthesis: Unraveling 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 elusive C-C coupling mechanism for C2+, surface hydrocarbon species coupling on h-Fe7C3 surfaces via carbide and CO insertion mechanism were systematically investigated by DFT. The (101) and (11 @#x0305;1 @#x0305; ) surfaces possess the potential to form C₂+ products. The reactant Mulliken charge as a primary descriptor correlates complicated surfaces and activities.