High-capacity hydrogen storage of Na-decorated graphene with boron substitution: First-principles calculations

► Na-doped boron-substituted graphene (BSG) as potential hydrogen storage medium. ► It can store hydrogen up to 11.7 wt.% at T = 300 K and without external pressure. ► The calculated results exceeding the 2015 DOE storage targets. ► The semiconducting BSG can be metallized after the adsorption of Na atoms.