New Alkali Doped Pillared Carbon Materials Designed to Achieve Practical Reversible Hydrogen Storage for Transportation.
Wei-Qiao Deng, Xin Xu, William A. Goddard III
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.
Group Members
Deng, W., Xu, X., & III, W. A. G. (2004). New Alkali Doped Pillared Carbon Materials Designed to Achieve Practical Reversible Hydrogen Storage for Transportation.. *Phys. Rev. Lett.*, *92*(16), 166103. https://doi.org/10.1103/PhysRevLett.92.166103