Alkali and transition metals decorated hexagonal boron nitride nanotube in hydrogen storage application

Unlocking the full potential of hydrogen as a clean fuel requires overcoming the challenge of efficient storage. A promising method involves utilizing metals decorated, high surface area materials for hydrogen storage. We employed density functional theory (DFT) calculations to investigate how H2 molecules interact with h-BNNT decorated by alkali metals (AM) and transition metals (TM). The h-BNNT's stability is confirmed by negative cohesive energy, positive phonon dispersion curves, and room temperature AIMD calculations. Our calculations reveal that the adsorption energies of H2 molecules on AM/TM decorated h-BNNT fall within the physisorption regime. Notably, Na, K, and Au decorated surfaces can store up to seven H2 molecules each, while Cu and Ag atom can bind up to eight. Li atom, however, can only accommodate six H2 molecules around it. We also predicted that under optimal conditions, h-BNNT decorated with a high concentration of AM/TM could achieve a hydrogen storage capacity of 3.77–6.72 wt%. This highlights the potential of decorated h-BNNT as a material for hydrogen storage medium. © 2024 Hydrogen Energy Publications LLC