MoS2 -on-MXene Heterostructures as Highly Reversible Anode Materials for Lithium-Ion Batteries

Abstract

Two-dimensional (2D) heterostructured materials, combining the collective advantages of individual building blocks and synergistic properties, have spurred great interest as a new paradigm in materials science. The family of 2D transition-metal carbides and nitrides, MXenes, has emerged as an attractive platform to construct functional materials with enhanced performance for diverse applications. Here, we synthesized 2D MoS₂ -on-MXene heterostructures through in situ sulfidation of Mo₂ TiC₂ T_x MXene. The computational results show that MoS₂ -on-MXene heterostructures have metallic properties. Moreover, the presence of MXene leads to enhanced Li and Li₂ S adsorption during the intercalation and conversion reactions. These characteristics render the as-prepared MoS₂ -on-MXene heterostructures stable Li-ion storage performance. This work paves the way to use MXene to construct 2D heterostructures for energy storage applications.

Keywords: MXenes; density functional theory; heterostructures; lithium-ion batteries; molybdenum disulfide.