A DFT investigation of metal-ions intercalated Y₂N MXene as an anode of metal-ion batteries

The present study investigates the Yttrium-based nitride MXene monolayer Y₂N for its suitability as a high-performance electrode (anode) in metal-ion batteries (MIBs). The metal ions (-Na, -Mg, -K, and -Al) intercalated MXene have been studied using the first-principle approach. The metallicity of a kinetically stable pristine Y₂N monolayer makes it feasible as an anode of MIBs. The battery performance of all the metal-ions intercalated MXene has been examined by calculating the theoretical gravimetric capacity, the adsorption energy, and the open circuit voltage (OCV). For the -Na, -Mg, -K, and -Al ion intercalated MXenes, theoretical gravimetric storage capacities are 225.409 mAh/g, 445.887 mAh/g, 198.514 mAh/g, and 654.264 mAh/g, respectively. Al-ion intercalated Y₂N monolayer shows higher storage capacity than others. In addition, other superior characteristics such as low open-circuit voltage, small change in lattice parameter after intercalation, and high adsorption capacity qualify the Y₂N monolayer as an excellent candidate for an anode in MIBs.