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    ABSTRACT: We used density functional theory to study the reaction mechanisms of chemical reduction of graphene oxide (GO) by the sulfur-containing compounds HSO3− and H2SO3. We studied the reaction energy profiles for the following reactions: dehydroxylation of GO with one and two hydroxyl groups, de-epoxidation of GO with one or two epoxy groups and decarboxylation and decarbonylation of GO with carboxyl and carbonyl groups. We found that hydroxyl and epoxide groups could be easily reduced because of the lower energy barriers, whereas decarboxylation and decarbonylation reactions are not kinetically and thermodynamically easy because of the higher energy barriers. These reaction mechanisms at the atomistic level are not only supported by Chen’s experimental results [J. Phys. Chem. C 2010, 114, 19885], but are also beneficial for the development of new agents that could efficiently reduce GO.
    Carbon 02/2014; 67:146–155. · 6.16 Impact Factor
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    Chinese Journal of Structural Chemistry 01/2013; 32(10):1475-1484. · 0.48 Impact Factor
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    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.
    The Journal of Physical Chemistry C 01/2012; 116(3):2507–2514. · 4.84 Impact Factor

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May 22, 2014