CO Catalytic Oxidation on Iron-Embedded Graphene: Computational Quest for Low-Cost Nanocatalysts

Abstract

The catalytic oxidation of CO on Fe-embedded graphene was investigated by means of first-principles computations. Fe atom can be constrained at a vacancy site of graphene with a high diffusion barrier (6.78 eV), and effectively activate the adsorbed O2 molecule. The reactions between the adsorbed O2 with CO via both Langmuir−Hinshelwood (LH) and Eley−Rideal (ER) mechanisms were comparably studied. The Fe-embedded graphene shows good catalytic activity for the CO oxidation via the more favorable ER mechanism with a two-step route.