▎ 摘　　要

Molecular dynamics simulations are performed to investigate the storage capacity and sustained release of nitrogen (N-2) in the graphene-based nanocontainers. Sandwiched graphene-fullerene composites (SGFC) composed of two parallel graphene sheets and intercalated fullerenes are constructed. The simulation results show that the mass density of N-2 at the first layer is extremely high, due to the strong adsorption ability of graphene sheets. And N-2 molecules at this adsorbed layer are thermodynamically stable. Furthermore, we analyze the storage efficiency of SGFC. In general, the gravimetric and volumetric capacities decrease with the increasing number of intercalated fullerenes. On the contrary, the stability of SGFC is enhanced by more intercalated fullerenes. We therefore make a compromise and propose that 1 fullerene per 5 nm(2) graphene to build a SGFC, which is much effective to storage N-2. We also verify the reversibility that N-2 can sustainably release from the SGFC. Our results may provide insights into the design of graphene-based nanocomposites for gas storage and sustained release with excellent structural stability and high storage capacity.