Molecular dynamic simulation of high-quality hydrogen storage in pillared bilayer graphene bubble structure

摘要: Abstract The storage of molecular hydrogen in a novel 3D carbon structure – pillared graphene bubble system under various environments is calculated using dynamics (MD) method. graphene-based structures are designed with different sizes semi-ellipsoidal bubbles. effects pressure, temperature, and interlayer spacing systematically investigated the isothermal–isobaric (NPT) ensemble. Meanwhile, internal pressures bubbles also estimated. Results show that capacity can be maximized by decreasing temperature increasing pressure spacing. MD simulations demonstrate maximum gravimetric volumetric H 2 densities inside developed 13.7 wt% 121.6 kg/m 3 , respectively. Impressively, 21.3 wt% 210.3 kg/m respectively, when outer surface adsorption taken into consideration. These values satisfy requirements for mobile applications set U.S. Department Energy (DOE).