TiC₃ Monolayer with High Specific Capacity for Sodium-Ion Batteries

Area of Science:

• Materials Science
• Electrochemistry
• Computational Chemistry

Background:

• Sodium-ion batteries (SIBs) offer safety and abundance advantages over lithium-ion batteries.
• A critical bottleneck for SIB development is the scarcity of high-performance anode materials.

Purpose of the Study:

• To identify and computationally investigate novel anode materials for sodium-ion batteries.
• To evaluate the potential of two-dimensional materials as anodes for SIBs.

Main Methods:

• First-principles calculations using swarm intelligence for structure prediction.
• Density Functional Theory (DFT) to analyze electronic structure, energy barriers, and stability.
• Assessment of sodium adsorption and storage capacity.

Main Results:

• A metallic TiC3 monolayer was identified as an ideal anode material with a high theoretical capacity of 1278 mA h g-1.
• TiC3 exhibits low sodium adsorption/desorption energy barriers and maintains metallic conductivity after sodium adsorption.
• The material demonstrates high thermal and dynamical stability, with strong cohesive energy indicating synthesis feasibility.

Conclusions:

• The TiC3 monolayer presents a promising candidate for high-performance SIB anodes.
• Its unique electronic structure and bonding characteristics contribute to its excellent electrochemical properties.
• Functionalization, such as with oxygen, can further enhance capacity while maintaining low energy barriers.