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 2 x 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.