Hydrogen storage in triply periodic minimal surface gyroid graphene nanostructures: A computational study

Hydrogen physisorption in gyroid graphene nanostructures (GGNs) with tunable pore structures is examined by grand canonical Monte Carlo (GCMC) simulations. Graphene gyroid surfaces were generated using a parametric approach grounded in triply periodic minimal surface (TPMS) equations, ensuring precise control over their minimal surface geometry and topological features. Microporous and mesoporous GGNs are considered to examine the influence of pore size on the hydrogen uptake capacity of GGNs. The GCMC simulation results show that the hydrogen adsorption performance of GGNs can be optimized by appropriately designing the pore structure and selecting the loading conditions. In particular, the GGNs could adsorb 16.4 wt% H₂ at 77 K and 2.5 wt% H₂ at 298 K. Moreover, the deliverable H₂ uptake performance of GGNs can reach 15.9 wt% and 60.0 g/L for the charge at 100 bar/77 K and discharge at 5 bar/160 K. The hydrogen adsorption capacity of GGNs is also compared with those of various carbon-based nanostructures, and the results indicate that the GGNs exhibited significantly better performance than various competitive materials. These findings reveal that the proposed GGNs with tunable TPMS topology are promising candidates for energy storage applications.