New alkali doped pillared carbon materials designed to achieve practical reversible hydrogen storage for transportation

A series of materials were designed to maximize the hydrogen storage at room temperature. Grand canonical Monte Carlo simulations (GCMC) along with first-principles-derived force field was used for the testing of these materials. It was found that the Li pillared graphene sheet system stored approximately 6.5 mass% of hydrogen at 20 bars and room temperature. The results show that Li-doped pillared single-wall nanotubes can store about 6.0 mass% and 61.7 kg/m³ of hydrogen at 50 bars and room temperature storage.