Li-Doped Pillared Graphene Oxide: A Graphene-Based Nanostructured Material for Hydrogen Storage

A new class of materials for H 2 storage is proposed in this work. They can be synthesized by substitution of the OH groups of oxidized graphitic materials with alkoxide OLi groups. This strategy increases the interaction of H 2 with the material to 3.7 kcal/mol without affecting its structural stability. A new model material made of OLi-functionalized pillared graphene was studied as a representative of this class of materials by multiscale theoretical techniques. Our simulations showed that for this material, both U.S. Department Of Energy’s gravimetric and volumetric H 2 uptake targets are satisfied at low H 2 pressures and at 77 K. The effect of changing the pore volume of the material and the O/C atomic ratio on the uptake were investigated and physically explained.