Metal/Metal Oxides: Alkali Doped Pillared Carbon Materials
A new generation of new alkali doped pillared carbon materials designed to achieve practical reversible
hydrogen storage for transportation have been studied to maximize reversible hydrogen storage at room temperature and
modest pressures (< 20 bars). We tested 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 hydrogen (a density of 62:9 kg=m3 at 20 bars and room temperature. This satisfies the Department of Energy (DOE) target of hydrogen-storage materials for transportation. We also suggest ways to synthesize these systems. In addition, it was shown that Li-doped pillared single-wall nanotubes can lead to a hydrogen-storage capacity of 6.0 mass% and 61:7 kg=m3 at 50 bars and room temperature storage, which is close to the DOE target.
Figure 1: Scheme to synthesize Li-doped pillared graphene or nanotubes of high Li-doping concentrations and large interlayer distances.
Personnel: Dr. Wei-Qiao Deng