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

To explore high performance anodes remains a key challenge for rechargeable Na-ion batteries (NIBs). In this work, we predict that layered molybdenum dinitride (MoN2) could be a promising anode material for NIBs by first-principle calculations. The results show that each formula unit of MoN2 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 MoN2 monolayer is quite small as 0.12 eV, indicating an excellent rate capability. Moreover, the Na atoms prefer to adsorb on MoN2 monolayer separately with each other, which is essentially important for remaining high performance during cycling. Our results show that the layered MoN2 has great potential to be an excellent anode material for NIBs. [Display omitted] •MoN2 monolayer is characterized for Na-ion batteries.•We find a specific capacity of 864 mA h g−1 for MoN2 monolayer.•The average open circuit voltage for MoN2 monolayer is 0.62 V.•The diffusion barrier of Na atom on MoN2 monolayer is only 0.12 eV.