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Elucidation of intrinsic working principle of single-phase iron carbide and its facet-dependent catalytic behavior remains a substantial challenge in iron-catalyzed Fischer-Tropsch synthesis. Here, we provided in-depth understanding of the iron carbide phase-dependent and facet-dependent properties on theoretically established Fe 5 C 2 particle model through an approach combining Wulff construction, density functional theory, and microkinetics. We studied two key probe reactions, C 2 formation via C 1+ C 1 coupling and CH 4 formation, by monitoring surface-dependent thermodynamics and microkinetics. Integration of results thereby allows us to assess the macroscopic catalytic properties at single particle level and evaluate contribution from individual exposed surface. The surface (111) and (10 1-) are kinetically more viable for C 2 formation, whereas CH 4 formation is kinetically more facile on surface (010 …