Theoretical Insight into h-Fe7C3 Catalyzed Fischer-Tropsch Synthesis: Unraveling C2+ Product Formation Mechanism and Surface-specific Electronic Descriptors

Key Points

• This research aims to clarify the C-C coupling mechanism for C2+ products in Fischer-Tropsch synthesis using h-Fe7C3.
• Theoretical modeling of h-Fe7C3 catalytic surfaces
• Analysis of surface hydrocarbon species
• Investigation of reaction mechanisms through electronic descriptor evaluation
• Identified key surface interactions for C2+ product formation
• Proposed a mechanism involving carbide and CO insertion
• Outlined specific electronic descriptors influencing reaction pathways