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How Water Attacks MXene

  • Tao Wu
    Tao Wu
    Department of Chemistry, University of California Riverside, Riverside, California 92521, United States
    School of Chemical Engineering, Dalian University of Technology, Dalian, Liaoning 116024, China
    More by Tao Wu
  • Paul R. C. Kent
    Paul R. C. Kent
    Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States
  • Yury Gogotsi
    Yury Gogotsi
    Department of Materials Science and Engineering and A. J. Drexel Nanomaterials Institute, Drexel University, Philadelphia, Pennsylvania 19104, United States
    More by Yury Gogotsi
  • , and 
  • De-en Jiang*
    De-en Jiang
    Department of Chemistry, University of California Riverside, Riverside, California 92521, United States
    *Email: [email protected]
    More by De-en Jiang
Cite this: Chem. Mater. 2022, 34, 11, 4975–4982
Publication Date (Web):June 1, 2022
Copyright © 2022 American Chemical Society

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    Two-dimensional (2D) transition metal carbides and nitrides (MXenes) have shown outstanding performances in electrochemical energy storage and many other applications. However, the stability of MXene remains a concern, especially its quick degradation in aqueous solutions under ambient conditions. Here, we report on the water/Ti3C2O2-MXene interfacial chemistry from first-principles molecular dynamics simulations at room temperature. Surprisingly, we find that the water molecules can attack the basal plane of Ti3C2O2 and pull the surface Ti atoms out, thereby reconstructing the surface. By tracking close encounters of water molecules and surface Ti atoms on the basal plane of Ti3C2O2, we show that the attack is initiated by the chemisorption of a water molecule on a surface Ti atom, followed by the breaking of Ti–C bonds and deprotonation of the water molecule, leading to the formation of Ti–OH on the Ti3C2O2 surface and a hydronium ion in the aqueous phase. Our finding highlights the susceptibility of Ti3C2O2 MXene to water attack, supporting recent experimental observations. Furthermore, we demonstrate that preventing close encounters of water molecules and the surface Ti atoms is key to the stability of the basal plane and can be realized by negatively charging the surface (thereby reorienting the O atoms of water away from the surface) or converting the surface O to −OH groups (thereby shifting the water layer further away from the surface). Our insights and approach highlight the importance of the reactivity of water when interfacing with 2D materials such as MXenes.

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    • Energy and temperature profiles; structures from geometry optimization; local electronic density of states; the pair distribution function; determination of optimal c-parameters; and coordinates for key geometries in simulations (PDF)

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