Hierarchical Ti3C2T@MoS2 heterostructures: A first principles calculation and application in corrosion/wear protection

Abstract

• The interface interactions between Ti 3 C 2 T x and MoS 2 were elaborately investigated using first-principles calculations based on DFT. • The van der waals forces play a crucial role in Ti 3 C 2 T x @MoS 2 heterostructures. • Ti 3 C 2 T x @MoS 2 heterostructure composites with 2D hierarchical structures were prepared via a facile one-step hydrothermal method. • The as-prepared epoxy composite coating showed enhanced anticorrosion and antiwear properties. Surface and interface engineering plays a crucial role in modulating the properties of materials, especially two-dimensional (2D) materials. Hence, a strategy, forming heterostructures with MoS 2 , is proposed to overcome the natural agglomeration of Ti 3 C 2 T x MXene nanosheets. Most importantly, the interactions between Ti 3 C 2 T x and MoS 2 were elaborately investigated by first-principles calculations based on density functional theory (DFT) for the first time. The calculations demonstrate that van der Waals forces dominate the interface interactions of Ti 3 C 2 T x and MoS 2 , rendering Ti 3 C 2 T x @MoS 2 heterostructures favorable stability. The Ti 3 C 2 T x @MoS 2 heterostructure composites were synthesized through a facile one-step hydrothermal method and exhibit a 2D hierarchical structure. Furthermore, the corrosion and tribological properties of epoxy composite coatings with varying proportions of Ti 3 C 2 T x @MoS 2 composites were studied in detail. As a result, the epoxy composite coating with 0.1 wt.% Ti 3 C 2 T x @MoS 2 composites (Ti 3 C 2 T x @MoS 2 -0.1) exhibits excellent corrosion protection and antiwear performances. The Ti 3 C 2 T x @MoS 2 -0.1 keeps the largest low-frequency impedance modulus (| Z | 0. 01 Hz) and coating resistance ( R c ) during the whole immersion period. Its wear rate is 0.09 μm 3 /(N μm) under the load of 10 N, one half of that of pure epoxy coating (EP). This work further broadens the application of MXene-based heterostructure composites.