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

Based on density-functional theory, we found that a boron-substituted graphene uniformly decorated with Na atoms on double sides can serve as a high-capacity hydrogen storage medium. Otherwise, the semimetallic boron-substituted graphene change into conductor after the adsorption of Na atoms. While the adsorbed Na atoms forming a (2 × 2) pattern can capture nine H2 molecules corresponding to a storage capacity of 11.7 wt.% at T = 300 K and without external pressure.