A first-principles study of hydrogen storage on pristine and Li-decorated superatomic B₁₂N₂ monolayers

Area of Science:

• Materials Science
• Nanotechnology
• Computational Chemistry

Background:

• Boron-based nanomaterials are explored for hydrogen storage.
• Two-dimensional (2D) materials offer unique properties for energy applications.

Purpose of the Study:

• To construct and investigate a 2D superatomic B12N2 monolayer for hydrogen storage.
• To evaluate the hydrogen storage capacity and reversibility of the designed material.

Main Methods:

• Construction of a 2D B12N2 monolayer by substituting T-MoS2.
• Chemical bonding analysis using Wade's rule to confirm superatomic configuration.
• Density Functional Theory (DFT) calculations for hydrogen adsorption and Li decoration.

Main Results:

• The B12 unit exhibits a superatomic configuration with delocalized orbitals.
• Lithium decoration significantly enhances H2 adsorption energy from -0.08 eV to -0.33 eV.
• A B48N8 supercell achieves 8.60 wt% hydrogen storage capacity, surpassing the 2025 DOE target of 6.5 wt%.

Conclusions:

• The Li-decorated B12N2 monolayer is a promising reversible hydrogen storage material.
• The study highlights the importance of superatom chemistry in designing advanced energy materials.
• Further investigations into zero-point energy effects are crucial for accurate hydrogen storage calculations.