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 O 2 molecule. The reactions between the adsorbed O 2 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.
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Li et al. (2010) studied this question.
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