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    ABSTRACT: The hydrogen adsorption of Mg-doped graphene oxide (GO) has been studied using density functional theory calculations. It has been found that hydroxyl can be reduced from the surface of GO by Mg doping no matter whether the hydroxyl exhibits an acidity or alkalinity. The remaining Mg is strongly bound to GO in the form of −(C–O)x–Mg (x = 1 or 2). H2 can be strongly adsorbed on Mg-doped GO with a binding energy of 0.38 eV/H2 because Mg and O can jointly produce a stronger electric field and polarize H2 along almost the same direction. If Mg and O separately polarize this H2 along different direction, the charge redistribution along different directions reduces the binding energy of H2 to 0.25 eV/H2. When eight H2 molecules are adsorbed on each side of Mg-doped GO, the theoretical hydrogen storage capacity can reach to 5.6 wt % at a temperature of 200 K without any pressure.
    The Journal of Physical Chemistry C 02/2013; 117(9):4337–4344. · 4.84 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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    Chinese Journal of Structural Chemistry 01/2013; 32(10):1475-1484. · 0.48 Impact Factor


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May 22, 2014