Vanadium Carbide (V(4)C(3)) 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 V(4)C(3) MXene as an anode for LIBs and SIBs. The results predict the outstanding electrical conductivity when Li/Na is loaded on V(4)C(3). Both Li(2x)V(4)C(3) and Na(2x)V(4)C(3) (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(0.0625)V(4)C(3) and 0.023 eV for Na(0.0625)V(4)C(3), implying the prompt intercalation/extraction of Li/Na. Based on the findings of the current study, V(4)C(3)-based materials may be utilized as an anode for Li/Na-ion batteries in future applications.