A potential material for hydrogen storage: a Li decorated graphitic-CN monolayer.

Area of Science:

• Materials Science
• Chemistry
• Physics

Background:

• Graphitic carbon nitride (g-CN) sheets are a novel material with potential applications.
• Efficient hydrogen storage is crucial for clean energy technologies.

Purpose of the Study:

• To investigate the feasibility of using lithium (Li)-decorated g-CN for hydrogen storage.
• To evaluate the adsorption properties and storage capacity of this composite material.

Main Methods:

• First-principles calculations were employed to model Li decoration on g-CN sheets.
• Binding energies of Li atoms and adsorption energies of H2 molecules were computed.

Main Results:

• Li atoms exhibit strong binding energies on g-CN, favoring 2D configurations.
• The Li-decorated g-CN demonstrates reversible hydrogen adsorption and desorption.
• An average H2 adsorption energy of 0.14–0.23 eV was observed.
• A high theoretical gravimetric density of 10.81 wt% was achieved.

Conclusions:

• Li-decorated g-CN is a promising material for efficient hydrogen storage.
• The material's properties are suitable for hydrogen storage under realistic conditions.