▎ 摘　　要

A new class of materials for H2 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 Hy with the material to 37 kcal/mol without affecting its structural stability A new model material made of OLifunctionalized 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 112 uptake targets are satisfied at low Hy pressures and at 77K. The effect of changing the pore volume of the material and the 0/C atomic ratio on the uptake were investigated and physically explained SECTION Energy Conversion and Storage