3D graphene for ultra-high methane and hydrogen storage

The exceptional potential of three-dimensional (3D) graphene materials for ultra-high methane and hydrogen storage is explored in this study, utilizing the grand canonical Monte Carlo (GCMC) molecular simulation method. The 3D boron nitride (BN) graphene materials, synthesized through the substitution of boron and nitrogen for carbon atoms, exhibit superior adsorption capacities. At 298 K, the weight adsorption capacities of two BN materials for methane reach up to 1.134 g/g and 0.82 g/g, respectively, at 30 MPa, significantly exceeding the DOE target of 0.5 g/g. For hydrogen, remarkably, at 77 K and pressures exceeding 1 MPa, the weight adsorption capacity surpasses 5.5 wt%, achieving an impressive 27 wt% at 30 MPa, nearly quintupling the DOE’s hydrogen storage target. Although the volumetric adsorption capacity is lower compared to Metal-Organic Frameworks (MOFs), the 3D graphene materials’ weight adsorption performance positions them as strong contenders for next-generation energy storage solutions. The GCMC simulations substantiate the significance of 3D graphene materials as highly promising adsorbents for efficient methane and hydrogen storage. • 3D BN graphene meets DOE targets: 1.134 g/g CH 4 , 27 % H 2 at 30 MPa. • Record hydrogen storage at 77 K, exceeding 5.5 % under low pressure. • GCMC simulations validate 3D graphene's superior CH 4 and H 2 adsorption.