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By means of density functional theory (DFT) computations, we systematically explored the potential of the single-sided chemically functionalized graphene by various functional groups as the metal–free electrocatalyst for oxygen reduction reaction in alkaline media. Our computations revealed that the spin density due to the single-sided functionalization at 12.5% ratio enhances O2 adsorption, and the...
Based on the experimental observations, amorphous structural models of graphene oxides (GOs) were constructed and investigated by first-principles computations. Geometric structures, thermodynamic stabilities, and electron density of states of these amorphous GO models were examined and compared with the previously proposed ordered GO structures. The thermodynamically most favorable amorphous GO models...
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