Lithium-Decorated Porous BC2P Monolayer: A Novel High-Capacity Material for Efficient and Reversible Hydrogen Molecule Storage

Key Points

• This research investigates how lithium affects the hydrogen storage capacity of BC2P monolayers.
• Used density functional theory calculations to analyze hydrogen storage capacity.
• Compared pristine and lithium-decorated porous BC2P monolayers for storage efficiency.
• Assessed the reversible nature of hydrogen molecule storage.
• Pristine BC2P shows limited hydrogen storage ability.
• Lithium decoration significantly enhances the capacity for hydrogen storage.
• The modified material remains efficient and reversible in its storage capabilities.