Fe-Anchored Graphene Oxide: A Low-Cost and Easily Accessible Catalyst for Low-Temperature CO Oxidation

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Department of Physics, Department of Chemistry, University of Puerto Rico, Rio Piedras Campus, San Juan, Puerto Rico 00931
Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Ministry of Education, College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China
Cite this: J. Phys. Chem. C 2012, 116, 3, 2507–2514
Publication Date (Web):December 22, 2011
Copyright © 2011 American Chemical Society
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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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Atomic configurations of the initial state (IS), transition state (TS), and final state (FS) for forming Fe–Fe bond on graphene oxide and CO oxidation on Fe-anchored graphene oxide via LH mechanism, and interaction between coadsorbed O2 and CO on Fe–GO. This material is available free of charge via the Internet at http://pubs.acs.org.

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