Vanadium Carbide (V₄C₃) MXene as an Efficient Anode for Li-Ion and Na-Ion Batteries

Li-ion batteries (LIBs) and Na-ion batteries (SIBs) are deemed green and efficient electrochemical energy storage and generation devices; meanwhile, acquiring a competent anode remains a serious challenge. Herein, the density-functional theory (DFT) was employed to investigate the performance of V₄C₃ MXene as an anode for LIBs and SIBs. The results predict the outstanding electrical conductivity when Li/Na is loaded on V₄C₃. Both Li₂V₄C₃ and Na_2xV₄C₃ (x = 0.125, 0.5, 1, 1.5, and 2) showed expected low-average open-circuit voltages of 0.38 V and 0.14 V, respectively, along with a good Li/Na storage capacity of (223 mAhg^-1) and a good cycling performance. Furthermore, there was a low diffusion barrier of 0.048 eV for Li_0.0625V₄C₃ and 0.023 eV for Na_0.0625V₄C₃, implying the prompt intercalation/extraction of Li/Na. Based on the findings of the current study, V₄C₃-based materials may be utilized as an anode for Li/Na-ion batteries in future applications.