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

A screening of (Li+, Na+, K+, or Mg2+) intercalated 2D M2C compounds (M: Sc, Ti, V, Cr, Zr, Nb, Mo, Hf, Ta) with F-, H-, O-, and OH-functionalized surfaces as potential battery electrodes is performed by DFT methods.