Investigations on molybdenum dinitride as a promising anode material for Na-ion batteries from first-principle calculations

Abstract To explore high performance anodes remains a key challenge for rechargeable Na-ion batteries (NIBs). In this work, we predict that layered molybdenum dinitride (MoN 2 ) could be a promising anode material for NIBs by first-principle calculations. The results show that each formula unit of MoN 2 monolayer can accommodate four Na atoms, corresponding to a high specific capacity of 864 mA h g −1 . The average open circuit voltage is estimated to be 0.62 V, benefitting for a high open voltage of a full cell. The diffusion barrier for Na on MoN 2 monolayer is quite small as 0.12 eV, indicating an excellent rate capability. Moreover, the Na atoms prefer to adsorb on MoN 2 monolayer separately with each other, which is essentially important for remaining high performance during cycling. Our results show that the layered MoN 2 has great potential to be an excellent anode material for NIBs.