Abstract
Graphene/metal oxide nanocomposites have been widely used as the anode materials for Li ion batteries, which exhibit much higher Li storage capacity beyond their theoretical capacity. In order to make clear the Li storage mechanism in graphene/metal oxide, we systematically investigated the interface and (B, N, O, S) doping effects on Li ion storage behavior in graphene/Li2O using first-principles total energy calculations. It is revealed that the doping elements increase the van der Waals interface interaction of graphene/Li2O by changing the electronic structure of graphene through different mechanisms. The Li storage at the graphene/Li2O interface exhibits the synergistic effect resulting from the enhanced interface interaction by the Li insertion at the interface. The p-type and n-type doping induced by B and N dopants in graphene enhance and reduce the Li storage capability of graphene/Li2O, respectively. O and S doping result in the localization of the electronic states in graphene which benefits th...
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