Computational Discovery and Design of MXenes for Energy Applications: Status, Successes, and Opportunities

MXenes (M_n+1X_n, e.g., Ti₃C₂) are the largest 2D material family developed in recent years. They exhibit significant potential in the energy sciences, particularly for energy storage. In this review, we summarize the progress of the computational work regarding the theoretical design of new MXene structures and predictions for energy applications including their fundamental, energy storage, and catalytic properties. We also outline how high-throughput computation, big data, and machine-learning techniques can help broaden the MXene family. Finally, we present some of the major remaining challenges and future research directions needed to mature this novel materials family.