Traditional hydrogen storage methods rely on high-pressure or cryogenic conditions, which limit their practical applicability. The emergence of 2D materials has opened new avenues for physical adsorption-based hydrogen storage. Herein, we systematically investigate the hydrogen storage performance and environmental adaptability of 2D inorganic biphenylene (I-BPN) using first-principles and semiempirical calculations. Key results demonstrate that the pristine I-BPN monolayer exhibits excellent mechanical and thermodynamic stability, with hydrogen adsorption energies falling within the range characteristic of physisorption. It achieves a gravimetric hydrogen storage density of 10.78 wt % and a volumetric density of 132.37 g/L, competitive with state-of-the-art 2D hydrogen storage materials. Moreover, the application of an external electric field enhances H2 adsorption, indicating a tunable storage capacity. The semiempirical method is employed to investigate the binding and release capabilities of H2 molecules within the operational temperature and pressure parameters. It is found that the unmodified I-BPN monolayer possesses a remarkable reversible hydrogen storage capacity of 10.02 wt %, outperforming many other 2D materials with the same elemental compositions or similar structures. These findings highlight that the pristine I-BPN monolayer is a promising candidate for low-cost, high-efficiency hydrogen storage, offering the potential for advancing practical hydrogen energy applications.
Tao et al. (Sat,) studied this question.