Promotion of CO oxidation on the Fe/NX clusters embedded graphene

CO catalytic oxidation on the two-dimensional (2D) Fe/N X clusters embedded graphene (G) (X = 4, 3, 2, 1) with D 4h , C 2v , C 2h, and C S symmetries is investigated using the first-principle method. Fe/N 2 -G system with C 2h symmetry facilitates the O 2 adsorption. The strong interaction between the Fe atom and O 2 in Fe/N 2 -G system can be contributed from the high energy of Fe’s d z 2 orbit. The CO oxidation reaction on Fe/N 2 -G system has a small energy barrier (0.43 eV) by the Langmuir–Hinshelwood (LH) mechanism (CO + O 2 → OOCO → CO 2 + O ads ), which would be useful in evaluating the reactivity of Fe catalyst and serving as a good candidate for efficient non-noble metal catalyst. The results provide valuable guidance on selecting catalysts of low cost and superior activity to fabricate graphene-based materials.