Functionalized MXene anodes for high-performance lithium-ion batteries

초록

Investigating the fundamental properties of anode materials is essential for developing lithium-ion batteries (LIBs). Herein, ab initio calculations are used to determine the suitability of MXene M2CTX (M = Sc, Ti, V, Cr, and Mn; T-X = Cl, Br, S, Se, O, and Te) sheets as anode materials for LIBs. We revealed that Cr2CSe2 sheet exhibited a Li storage capacity of 391.340 mAh/g, surpassing that of graphite (372 mAh/g). Furthermore, diffusion barrier analysis revealed considerably lower energy barriers (similar to 0.05 eV) for Li-ion diffusion along the C1-A-C2 pathway compared to graphite, demonstrating the potential for enhanced rate and capacity in MXene-based anode materials. These findings provide valuable insights into developing LIBs with enhanced performance.

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