TPDH-Graphene as a New Anodic Material for Lithium Ion Battery: DFT-Based Investigations

Area of Science:

• Materials Science
• Electrochemistry
• Computational Chemistry

Background:

• Lithium-ion batteries (LIBs) are crucial for energy storage.
• Developing advanced anode materials is key to improving LIB performance.
• Two-dimensional (2D) carbon allotropes offer unique properties for energy applications.

Purpose of the Study:

• To investigate the potential of tetra-penta-deca-hexagonal graphene (TPDH-gr) as an anode material for LIBs.
• To evaluate the lithium atom adsorption, diffusion, and intercalation properties of TPDH-gr.
• To assess the performance of TPDH-gr in simulated LIB charge and discharge cycles.

Main Methods:

• Density functional theory (DFT) calculations were employed.
• Calculations focused on Li-atom adsorption energy and desorption.
• Analysis included energy barriers, diffusion coefficients, and open circuit voltage.

Main Results:

• TPDH-gr exhibits moderate Li-atom adsorption (approx. 0.70 eV), facilitating easy desorption.
• Calculated energy barriers (0.08–0.20 eV) and diffusion coefficient (>6 × 10^-6 cm²/s) indicate rapid Li diffusion.
• Stable intercalation of lithium atoms and good performance in charge/discharge cycles were observed.

Conclusions:

• TPDH-gr demonstrates favorable characteristics for LIB anode applications.
• Its intrinsic metallic nature and efficient Li-ion transport make it a promising candidate.
• This novel 2D carbon allotrope warrants further research for next-generation LIBs.