DFT investigation of efficient hydrogen storage utilizing Li and Na decorated co-doped graphene (B/N)

Abstract This study investigates the hydrogen storage capacity of co-doped graphene with non-bonded B and N atoms (BC 4 N) using density functional theory (DFT). The optimized structure reveals the introduction of co-doping ripples the surface, enhancing potential hydrogen storage applications. The adsorption behavior of Li and Na atoms on the BC 4 N surface is examined, demonstrating a higher binding energy, surpassing their cohesive energies. Density of State (DOS), Partial Density of State (PDOS), and charge transfer analyses indicate electron donation from Li and Na to BC 4 N monolayer, establishing BC 4 N as an electron acceptor. The investigation extends to H 2 adsorption on Li/BC 4 N and Na/BC 4 N systems, revealing a non-dissociative form and a cooperative effect with increasing H 2 molecules. The hydrogen storage gravimetric density is calculated, and desorption temperatures are determined, highlighting the potential of Li/BC 4 N and Na/BC 4 N as promising candidates for efficient hydrogen storage.