First-principles study of the T-phase monolayer MXenes MoN and MoNT (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 MoN and MoNT (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 MoN is faster than that on MoNF and MoNO, and the adsorption of a high concentration of Li atoms results in destruction of the surface structure of MoNF. The calculated theoretical capacities for MoN and MoNO are determined to be 260.3 mA h g and 225.3 mA h g, respectively, and the mean open-circuit voltages are computed to be 0.97 V and 0.73 V, respectively. Our results show that MoN and MoNO exhibit significant promise for utilization as anode materials in LIBs.