Supporting Information

Here, we make a detailed comparisons between calculated results with general gradient approximation (GGA)1 and local density approximation (LDA)2, remaining the same other parameters. Table S1 lists the binding energies of metals on GO in LDA and GGA with spin polarization, respectively. It could be found out that LDA will some overestimate the binding energies comparing with GGA in most cases. However, the tendency of results in LDA and GGA are very similar. Li and Al could be anchored stably by hydroxyl and epoxy groups on GO, and Li@GO-ADE, Al@GO-ADE are also the most stable configurations for each metal decorated graphene oxide. Table S1 Binding energies of different metals on GO in LDA and GGA with spin polarization.