title: New alkali doped pillared carbon materials designed to achieve practical reversible hydrogen storage for transportation.
abstract: We propose a new generation of materials to maximize reversible H2 storage at room temperature and modest pressures (<20 bars). We test these materials using grand canonical Monte Carlo simulations with a first-principles-derived force field and find that the Li pillared graphene sheet system can take up 6.5 mass% of H2 (a density of 62.9 kg/m(3) at 20 bars and room temperature. This satisfies the DOE (Department of Energy) target of hydrogen-storage materials for transportation. We also suggest ways to synthesize these systems. In addition we show that Li-doped pillared single-wall nanotubes can lead to a hydrogen-storage capacity of 6.0 mass% and 61.7 kg/m(3) at 50 bars and room temperature storage, which is close to the DOE target.
authors.affiliation: Materials and Process Simulation Center, Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA.
authors.forename: Wei-Qiao
authors.initials: WQ
authors.lastname: Deng
authors.forename: Xin
authors.initials: X
authors.lastname: Xu
authors.forename: William A
authors.initials: WA
authors.lastname: Goddard