Synergistic Experimental and Computational Strategies for MXene-Based Zinc-Ion Batteries

Zinc-ion batteries (ZIBs) are regarded as one of the promising next-generation energy storage technologies due to their high volumetric capacity, cost-effectiveness, and high safety. MXene materials, featuring a unique two-dimensional (2D) layered structure, excellent conductivity, and tunable surface chemistry, have been widely applied in energy storage systems. This review summarizes the recent progress in experimental and computational strategies for MXene-based ZIBs. The construction of MXene-based electrodes and the effect mechanisms of Zn-ion transport facilitation, electrode cycling stability, and anode dendrite suppression are discussed. Subsequently, the theoretical simulation strategies for MXene performance investigation are analyzed, including surface chemistry and defect engineering of MXene-based electrodes and the rational design of heterostructure interfaces for enhancing conductivity and suppressing Zn dendrite growth. Finally, the review outlines the major challenges that currently hinder the applications of MXene in ZIBs and proposes future research directions, offering insights that may guide the continued advancement of next-generation MXene-based energy storage systems.