Atomic insights into monolayer MXene degradation and impacts for lithium-ion storage

ZH Shi and SK Zhong and ZW Zhang and YL Sui and J Zhou and L Wu, APPLIED SURFACE SCIENCE, 689, 162506 (2025).

DOI: 10.1016/j.apsusc.2025.162506

MXene, a promising two-dimensional functional material, has a wide range of potential applications in energy storage, photocatalysis, and water purification. However, the reduced stability of MXene in O2/H2O environments may impose constraints on its long-term utilisation and storage in these applications. In this paper, the main factors affecting the oxidation of Ti3C2O2 MXene, including temperature, oxygen concentration, and water involvement, are investigated by a combination of experiments and simulations. Reactive molecular dynamics provides insight into the interactions between O2 or H2O molecules and the MXene surface during the oxidation process. In partial oxidation, O2 or H2O molecules are adsorbed onto the surface. In contrast, in large-scale oxidation, bond breaking and recombination occur, and the oxidation process is accelerated by O2 and H2O through synergistic oxidation. Furthermore, the electrochemical properties of MXene with varying degrees of oxidation are examined in the context of energy storage applications. Our findings indicate that a specific degree of oxidation can enhance the Li adsorption of MXene. However, excessive oxidation is observed to result in a general decline in performance. This phenomenon is associated with a reduction in Li diffusion kinetics due to the adhesion of MXene interlayers.

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