Abstract
By means of first-principles computations, we investigated the catalytic capability of the Fe-anchored graphene oxide (Fe–GO) for CO oxidation with O2. The high-energy barrier of Fe atom diffusion on GO and the strong binding strength of Fe anchored on GO exclude the metal clustering problem and enhance the stability of the Fe–GO system. The Fe-anchored GO exhibits good catalytic activity for CO oxidation via the favorable Eley–Rideal (ER) mechanism with a two-step route, while the Langmuir–Hinshelwood (LH) mechanism is not kinetically favorable. The low-cost Fe-anchored GO system can be easily synthesized and serves as a promising green catalyst for low-temperature CO oxidation.
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