2D Inorganic Biphenylene: Exploring Reversible Hydrogen Storage Capacity and Environmental Dependence

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.