MXenes represent a novel class of two-dimensional materials, primarily composed of carbon or nitride elements. Owing to their adjustable surface chemistry and versatile intercalation properties, MXenes hold significant promise for applications in electrochemical energy storage and nanofluidic technologies. While the interlayer structure and electronic states of MXenes can be effectively manipulated through ion intercalation in either aqueous or organic solvents, the selection of appropriate intercalation agents currently remains largely empirical. To date, a universally accepted theoretical framework for quantitatively evaluating the feasibility of guest molecules integrating into the MXene host structure has yet to be developed.
