First-principles study of the T-phase monolayer MXenes Mo2N and Mo2NT2 (T = F, O) for anode application in lithium-ion batteries†

The exploration of high-performance anode materials plays a pivotal role in advancing the development of lithium-ion batteries (LIBs) for various applications. In this study, we investigate the potential of the MXene materials, T-phase Mo₂N and Mo₂NT₂ (T = F, O) as anode materials for LIBs through the application of first-principles calculations. The results show that the diffusion rate of Li atoms on Mo₂N is faster than that on Mo₂NF₂ and Mo₂NO₂, and the adsorption of a high concentration of Li atoms results in destruction of the surface structure of Mo₂NF₂. The calculated theoretical capacities for Mo₂N and Mo₂NO₂ are determined to be 260.3 mA h g⁻¹ and 225.3 mA h g⁻¹, respectively, and the mean open-circuit voltages are computed to be 0.97 V and 0.73 V, respectively. Our results show that Mo₂N and Mo₂NO₂ exhibit significant promise for utilization as anode materials in LIBs.