First-principles study of the functionalized-MXene for Li-ion battery application

Two-dimensional (2D) transition-metal carbides/nitrides (MXenes) have been highlighted as one of the promising battery anode materials due to their long cycle lifetime, low diffusion barrier, and controllable interlayer distance using surface functionalization. Tailored introduction of functional groups on the surfaces of MXenes can further enhance their physical and chemical properties, extending possible applications of MXenes to a wider set of fields. In this presentation, we carried out first-principles calculation and studied the effect of functionalization of MXene in the aspect of the anode application for Li-ion battery. Calculating the binding energy, diffusion barrier, and diffusion path of a Li atom, we first evaluate the Li-ion battery anode performance of pristine Ti₃C₂ as well as functionalized MXenes (Ti₃C₂T_x, T_x = -F, -O) and exhibited that the MXene-based anodes show better performance than conventional graphite anode. Next, we consider Ti₃C₂O₂ with nitrobenzene-termination (C₆H₄NO₂), which was experimentally obtained recently and demonstrated that the Li ion diffusion paths can be controlled using nitrobenzene-termination with low diffusion barrier heights. This study will offer promising strategies for the design of advanced MXene-based battery materials.