Ion Intercalation into Two-Dimensional Transition-Metal Carbides: Global Screening for New High-Capacity Battery Materials

Two-dimensional transition metal carbides (termed MXenes) are a new family of compounds generating considerable interest due to their unique properties and potential applications. Intercalation of ions into MXenes has recently been demonstrated with good electrochemical performance, making them viable electrode materials for rechargeable batteries. Here we have performed global screening of the capacity and voltage for a variety of intercalation ions (Li(+), Na(+), K(+), and Mg(2+)) into a large number of M2C-based compounds (M = Sc, Ti, V, Cr, Zr, Nb, Mo, Hf, Ta) with F-, H-, O-, and OH-functionalized surfaces using density functional theory methods. In terms of gravimetric capacity a greater amount of Li(+)…

• EA
  Engineering and Physical Sciences Research Council

  Awards: EP/L000202/1, EP/H019596/1, EP/H019596, EP/K016288/1, EP/K016288