First-principles evaluation of transition metal dichalcogenide-graphene pairs functionalized with oxygen-containing groups for sodium-ion battery anodes.

Composites of reduced graphene oxides (rGOs) with transition metal dichalcogenides have garnered considerable attention as promising anode materials for sodium-ion batteries (SIBs) because of their superior theoretical capacity and long-term stability compared with pure graphene. However, the underlying mechanism of how the oxygen functional groups improve the functionality of rGO remains unclear. In this study, we investigated the roles of functional groups in rGO-based heterogeneous bilayers using first-principles density functional theory calculations.