Mono- and Multilayer Ti₃C₂T_x MXene Model

MXenes have grown into one of the largest two-dimensional (2D) families due to their high aspect ratio and tunable surface. Despite extensive studies devoted to understanding the surface properties of MXene monolayer, a reliable multilayer MXene model remains lacking in the literature. Using density functional theory (DFT), we have proposed a multilayer MXene model and systematically studied their structural and electronic properties, revealing the importance of the effects of hydrogen bonds in the interlayers. We believe our study will offer a fundamental understanding and a useful baseline multilayer model for the future investigation of the energy storage applications employing the MXene multilayer.