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

ABSTRACT: 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 Mo₂B

SUBMITTER: Shi J 

PROVIDER: S-EPMC11319228 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature