The possibility of novel Dirac Be3C2 material as the ion battery anodes

Sodium-ion batteries (SIBs) and potassium-ion batteries (PIBs) are considered as highly promising alternatives of lithium-ion batteries due to their similar interaction mechanism. It is crucial to rapidly develop anode materials that offer good stability, high capacity, low diffusion barriers, and long cycle life. This work systematically investigates the electrochemical performance of the Be 3 C 2 monolayer as an anode material for SIBs and PIBs through first-principles calculations. The results demonstrate that the Be 3 C 2 monolayer exhibits high theoretical storage capacity 1049.867 mAh·g −1 for PIB anodes. Meanwhile, the material shows a low Na + diffusion energy barrier (0.35 eV). Furthermore, when paired with dimethyl carbonate (DMC) and sodium hexafluorophosphate (NaPF 6 ) electrolytes, the Be 3 C 2 monolayer displays favorable wettability while retaining its conductive properties, which highlights its exceptional suitability for electrode applications. These findings indicate that the Be 3 C 2 monolayer should be a competitive anode candidate for both SIBs and PIBs. • The E barrier of Na + on the Be 3 C 2 monolayer is very low (0.35 eV). • The capacity of the Be 3 C 2 monolayer anode is high to 1049.867 mAh·g −1 for PIB. • The Be 3 C 2 monolayer anode remains chemically inert in commonly used organic solvents and metal salts.