Hydrogen Storage in Bilayer Hexagonal Boron Nitride: A First-Principles Study

Area of Science:

• Materials Science
• Computational Chemistry
• Energy Storage

Background:

• Hexagonal boron nitride (h-BN) is a 2D material with unique electronic and structural properties.
• Hydrogen (H2) storage is crucial for developing clean energy technologies.
• Investigating novel materials for efficient H2 storage is an active area of research.

Purpose of the Study:

• To investigate the structural and electronic properties of bilayer h-BN for H2 storage.
• To evaluate the impact of H2 molecular concentration on storage capacity and binding energies.
• To understand the role of density functionals in predicting adsorption phenomena.

Main Methods:

• First-principles calculations were employed to model bilayer h-BN.
• Simulations focused on incorporating H2 molecules within the h-BN cavity.
• Analysis included binding energies, desorption temperatures, energy gaps, and carrier masses.

Main Results:

• Decreased binding energies and desorption temperatures were observed with increasing H2 concentration.
• H2 storage capacity reached up to 4% by weight.
• Different density functionals influenced the predicted energy gaps and effective carrier masses.
• Energy barriers for H2 diffusion were calculated.

Conclusions:

• Bilayer h-BN demonstrates potential for practical hydrogen storage applications.
• The material's performance can be tuned by controlling H2 concentration.
• Computational methods provide valuable insights into H2 adsorption mechanisms in h-BN.