First-Principles Studies on Transition Metal Doped Mo2B2 as Anode Material for Li-Ion Batteries

New two-dimensional (2D) transition-metal borides have attracted considerable interest in research on electrode materials for Li-ion batteries (LIBs) owing to their promising properties. In this study, 2D molybdenum boride (Mo₂B₂) with and without transition metal (TM, TM=Mn, Fe, Co, Ni, Ru, and Pt) atom doping was investigated. Our results indicated that all TM-doped Mo₂B₂ samples exhibited excellent electronic conductivity, similar to the intrinsic 2D Mo₂B₂ metal behavior, which is highly beneficial for application in LIBs. Moreover, we found that the diffusion energy barriers of Li along paths 1 and 2 for all TM-doped Mo₂B₂ samples are smaller than 0.30 and 0.24 eV of the pristine Mo₂B₂. In particular, for 2D Co-doped Mo₂B₂, the diffusion energy barriers of Li along paths 1 and 2 are reduced to 0.14 and 0.11 eV, respectively, making them the lowest Li diffusion barriers in both paths 1 and 2. This indicates that TM doping can improve the electrochemical performance of 2D Mo₂B₂ and that Co-doped Mo₂B₂ is a promising electrode material for LIBs. Our work not only identifies electrode materials with promising electrochemical performance but also provides guidance for the design of high-performance electrode materials for LIBs.