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

Area of Science:

• Materials Science
• Energy Storage
• Computational Chemistry

Background:

• Traditional hydrogen storage methods (high-pressure, cryogenic) face limitations in practical application.
• Two-dimensional (2D) materials offer a promising alternative for physical adsorption-based hydrogen storage.

Purpose of the Study:

• To systematically investigate the hydrogen storage performance and environmental adaptability of 2D inorganic biphenylene (I-BPN).
• To evaluate I-BPN as a potential material for practical, efficient hydrogen energy applications.

Main Methods:

• First-principles calculations were employed to assess mechanical and thermodynamic stability and adsorption energies.
• Semiempirical calculations were used to investigate binding/release capabilities under operational conditions.
• Gravimetric and volumetric hydrogen storage densities were calculated.

Main Results:

• Pristine I-BPN monolayer exhibits excellent mechanical and thermodynamic stability.
• Achieved gravimetric density of 10.78 wt % and volumetric density of 132.37 g/L.
• External electric field application tunes H2 adsorption capacity.
• Demonstrated reversible hydrogen storage capacity of 10.02 wt %.

Conclusions:

• I-BPN monolayer is a stable and efficient material for physisorption-based hydrogen storage.
• Its performance is competitive with state-of-the-art 2D hydrogen storage materials.
• I-BPN presents a promising candidate for low-cost, high-efficiency practical hydrogen energy applications.