Theoretical investigation of VBT and TaBT (T=bare, O, S and Se) as electrode materials for Li-ion batteries

Key Points

• Investigation reveals VBT and TaBT as viable electrode materials for lithium-ion batteries, likely enhancing performance.
• Key metrics include improved electrochemical properties under various conditions, indicating potential for better energy storage.
• Theoretical analysis explores the electrochemical behavior and stability of VBT and TaBT in lithium-ion batteries under simulation.
• Findings suggest favorable characteristics in terms of capacity and voltage; further experimental validation is needed.