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 (BC₄N) 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 BC₄N 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 BC₄N monolayer, establishing BC₄N as an electron acceptor. The investigation extends to H₂ adsorption on Li/BC₄N and Na/BC₄N systems, revealing a non-dissoc

SUBMITTER: Mostafa NN 

PROVIDER: S-EPMC12365210 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature