As mentioned above, 2D materials, such as layered transition metal dichalcogenides, carbides, nitrides and oxides, can naturally accommodate larger ions in between layers and therefore their computational screening is potentially the most rewarding. For example, computations of 2D transition metal carbides (MXenes) using first-principles methods for Na+, K+, Mg2+ and Al3+ ions, suggest substantial promise for these materials as anodes for non-lithium-ion batteries8485. Another important computational study highlighted the promise of using 2D materials with polar functional groups for Li–S batteries due to their anchoring effect on polysulfides. This behaviour was confirmed in experimental studies86.