Exploring the potentials of Ti3N2 and Ti3N2X2 (X = O, F, OH) monolayers as anodes for Li or non-Li ion batteries from first-principles calculations

The electronic properties and metal ion (Li, Na, Mg) storage capabilities of the two-dimensional Ti₃N₂ monolayer and its Ti₃N₂X₂ derivatives (X = O, F, OH) as anode materials in rechargeable batteries are investigated by DFT computations.