A First-Principles Study on the Multilayer Graphene Nanosheets Anode Performance for Boron-Ion Battery

Area of Science:

• Materials Science
• Electrochemistry
• Computational Chemistry

Background:

• Advanced battery materials are crucial for portable electronics.
• Boron (B³⁺) batteries are a potential alternative to Li-ion batteries.
• High-energy-density anodes are essential for B³⁺ battery practicality.

Purpose of the Study:

• Investigate B³⁺ ion adsorption on graphene sheets of varying layers.
• Evaluate the performance of graphene as an anode material for B³⁺ batteries.
• Determine the effect of graphene layering on B³⁺ battery voltage.

Main Methods:

• First-principles calculations were employed.
• Simulations were performed on monolayer (MG), bilayer (BG), trilayer (TG), and tetralayer (TTG) graphene.
• Adsorption energies and electronic properties (HOMO/LUMO) were analyzed.

Main Results:

• B³⁺ adsorption significantly stabilized graphene's frontier orbitals.
• Tetralayer graphene (TTG) showed the most favorable van der Waals interactions.
• The highest cell voltage of 16.5 V was achieved with B³⁺/B@TTG.

Conclusions:

• Increasing the number of graphene layers enhances B³⁺ adsorption and battery performance.
• Graphene anodes offer a promising route for developing high-energy-density B³⁺ batteries.
• Layer engineering of graphene is a viable strategy for advanced anode design.