Reversible hydrogen storage in pristine and Li decorated 2D boron hydride

Area of Science:

• Materials Science
• Computational Chemistry
• Energy Storage

Background:

• Two-dimensional boron hydride (BH) sheets have been experimentally fabricated.
• Hydrogen storage is a critical challenge for clean energy technologies.

Purpose of the Study:

• To investigate the potential of pristine and lithium (Li)-doped BH sheets for hydrogen storage.
• To evaluate the stability and hydrogen release characteristics of Li-decorated BH sheets.

Main Methods:

• Density functional theory (DFT) calculations were employed.
• Binding energies, diffusion barriers, and adsorption energies were computed.
• Thermodynamic analysis using N-P-T diagrams was performed.

Main Results:

• BH exhibits a strong affinity for Li, with a binding energy of -2.38 eV.
• Li-decorated BH sheets demonstrate high thermodynamic and dynamic stability.
• A theoretical gravimetric density of 11.57 wt% and favorable H2 adsorption energy (-0.17 eV) were predicted.
• Significant hydrogen release (8.30 wt%) is feasible at 3 atm and 100 °C.

Conclusions:

• Li-decorated BH sheets are a highly promising material for efficient hydrogen storage under ambient conditions.
• The material offers high storage capacity and controlled hydrogen release, addressing key challenges in hydrogen energy.