Hierarchical Ti3C2Tx@MoS2 heterostructures: A first principles calculation and application in corrosion/wear protection

doi:10.1016/j.jmst.2021.11.026

Abstract

Abstract:

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 MoS₂, is proposed to overcome the natural agglomeration of Ti₃C₂T_x MXene nanosheets. Most importantly, the interactions between Ti₃C₂T_x and MoS₂ 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 Ti₃C₂T_x and MoS₂, rendering Ti₃C₂T_x@MoS₂ heterostructures favorable stability. The Ti₃C₂T_x@MoS₂ 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 Ti₃C₂T_x@MoS₂ composites were studied in detail. As a result, the epoxy composite coating with 0.1 wt.% Ti₃C₂T_x@MoS₂ composites (Ti₃C₂T_x@MoS₂-0.1) exhibits excellent corrosion protection and antiwear performances. The Ti₃C₂T_x@MoS₂-0.1 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 μm³/(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.

Key words: First-principles calculations, Ti₃C₂T_x Mxene, MoS₂, Heterostructure, Corrosion/wear

Meng Cai, Peng Feng, Han Yan, Yuting Li, Shijie Song, Wen Li, Hao Li, Xiaoqiang Fan, Minhao Zhu. Hierarchical Ti₃C₂T_x@MoS₂ heterostructures: A first principles calculation and application in corrosion/wear protection[J]. J. Mater. Sci. Technol., 2022, 116: 151-160.

Figures/Tables 11

Fig. 1. (a) Schematic of conceivable sites for constructing heterostructures with respected to S in MoS2. (b) Top and side views of Ti3C2Tx@MoS2 heterostructures with various stacking configurations. The white, red, gray, dark, mazarine, and yellow balls represent H, O, Ti, C, S, and Mo atoms, respectively.

Fig. 2. The calculated EB of (a) Ti3C2(OH)2@MoS2, (b) Ti3C2O2@MoS2, and (c) Ti3C2F2@MoS2 heterostructures.

Fig. 3. Charge density differences of (a) Ti3C2(OH)2@MoS2 (I), (b) Ti3C2O2@MoS2 (I), and (c) Ti3C2F2@MoS2 (I). The blue regions represent electron depletion while the electron accumulation regions are indicated in red. Inset is schematic of slice position for charge density difference.

Fig. 4. Work function diagrams of (a) Ti3C2(OH)2 and (b) Ti3C2(OH)2@MoS2 (I), where the red line stands for Fermi level and green line represents vacuum level.

Fig. 5. Schematic illustration of the synthesis process of Ti3C2Tx@MoS2 heterostructure composites.

Fig. 6. SEM images of (a, b) Ti3C2Tx nanosheets and (c, d) Ti3C2Tx@MoS2 heterostructure composites. (e-h) EDS mapping images of (d).

Fig. 7. XRD patterns of Ti3C2Tx and Ti3C2Tx@MoS2 heterostructures.

Fig. 8. Nyquist plots of (a) EP, (b) Ti3C2Tx@MoS2-0.1, (c) Ti3C2Tx@MoS2-0.3, and (d) Ti3C2Tx@MoS2-0.5 immersed in 3.5 wt.% NaCl solution.

Fig. 9. Evolution of (a) |Z|0.01 Hz and (b) Rc of as-prepared coatings during immersion in 3.5 wt.% NaCl solution. (c-e) Electrical equivalent circle models used for EIS data fitting.

Fig. 10. (a) Wear rate and (b) cross-sectional profile of wear tracks of different composite coatings under a load of 10 N.

Fig. 11. 3D morphologies and SEM images of wear tracks of (a) EP, (b) Ti3C2Tx@MoS2-0.1, (c) Ti3C2Tx@MoS2-0.3, and (d) Ti3C2Tx@MoS2-0.5.

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Hierarchical Ti₃C₂T_x@MoS₂ heterostructures: A first principles calculation and application in corrosion/wear protection

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