Tunable Surface Chemistry of Molten Salt Derived MXenes for Data‐Driven Electrochemical Materials Discovery

ABSTRACT The surface chemistry of MXenes is a central factor governing electrochemical performance and has become increasingly complex with the emergence of molten salt etching routes. Compared with conventional fluoride‐derived systems, molten salt derived MXenes exhibit chemically diverse and highly tunable surface states arising from termination chemistry, retained metal species, interfacial evolution, and post‐synthetic regulation. Such synthesis‐dependent complexity creates a strongly coupled design space that motivates data‐driven discovery. In this review, we summarize recent progress in molten salt derived MXenes with emphasis on tunable surface chemistry and its implications for data‐driven design. Surface termination engineering, metal incorporation, heterostructure formation, and post‐synthetic modification are discussed as interconnected surface‐regulation pathways. We further examine how synthesis history, surface chemistry, and electronic structure can be translated into physically meaningful descriptors for machine learning and high‐throughput modeling. Overall, this review establishes a chemistry‐informed framework linking molten salt synthesis, tunable surface chemistry, and data‐driven discovery toward electrochemical applications.