B₃C₂N₃ monolayer with vacancy defects decorated with lithium as a potential hydrogen storage system: a DFT study.

Area of Science:

• Materials Science
• Chemical Engineering
• Nanotechnology

Background:

• Developing efficient hydrogen storage materials is crucial for clean energy technologies.
• Two-dimensional (2D) materials offer unique properties for gas adsorption and storage.
• Boron-carbon-nitrogen (B3C2N3) monolayers are emerging as potential candidates for such applications.

Purpose of the Study:

• To investigate the hydrogen storage capabilities of pristine and defect-engineered B3C2N3 monolayers modified with lithium.
• To evaluate various configurations for optimal adsorption, binding energies, storage capacity, and desorption temperatures.
• To explore the electronic and molecular stability of these lithium-decorated systems.

Main Methods:

• Periodic Density Functional Theory (DFT) calculations were employed to model the B3C2N3 monolayers.
• Adsorption and binding energies of lithium and hydrogen molecules were systematically calculated.
• *Ab initio* molecular dynamics simulations were used to assess dynamic and thermal properties.

Main Results:

• The most stable configuration, 20H2@8Li-V_C, demonstrated a favorable adsorption energy of -0.199 eV per H2 molecule.
• This configuration achieved a gravimetric hydrogen storage capacity of 8.4 wt%.
• Efficient hydrogen desorption was predicted at approximately 256 K.

Conclusions:

• Lithium-modified B3C2N3 monolayers, particularly the 8Li-V_C configuration, exhibit significant potential for practical hydrogen storage.
• The study provides valuable insights into the mechanisms governing hydrogen adsorption and desorption in these 2D materials.
• Further research into the 8Li-V_C arrangement can guide the development of advanced hydrogen storage solutions.