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In this paper, we designed a new type of 3D graphene bubble structure for hydrogen storage in theory. The graphene-based structures are constructed with different sizes of semi-ellipsoidal graphene bubbles. The hydrogen storage efficiency of the graphene bubble structures at ambient conditions ( P = 1.0 bar and T = 300 K) is calculated using molecular dynamic (MD)...
A novel type of three-dimensional (3D) tetrahedral silsesquioxane-based porous frameworks (TSFs) with diamond-like structure was computationally designed using the density functional theory (DFT) and classical molecular mechanics (MM) calculations. The hydrogen adsorption and diffusion properties of these TSFs were evaluated by the methods of grand canonical Monte Carlo (GCMC) and molecular dynamics...
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