Researchers from Kazan Federal University in Russia report in a paper in the Journal of Power Sources that heteroatoms-co-doped oxo-triarylmethyl (B/N/P@oxTAM) can be used as a viable anode material for magnesium-ion batteries (MIBs) with extended life cycle and quick charge-discharge rates due to its low open-circuit voltage and diffusion energy barrier, as well as a high theoretical specific capacity value.
The B/N/P@oxTAM has a highly porous structure and affinity for Mg-ions to attach to the vacancy sites. The team calculated partial density of states, open-circuit voltage, theoretical specific capacity, and diffusion energy barrier in the study.
Results showed a significant decrease in the HOMO-LUMO gap with no structural deformation, suggesting the high cycling performance of B/N/P@oxTAM for MIBs. Moreover, the designed anode material demonstrated full loading with six Mg-ions at different active sites, indicating a high theoretical specific capacity of 513.75 mAh g−1 and a low open-circuit voltage of 0.07 V. The presence of a heterocyclic ring (borabenzene) with a diffusion energy barrier of 0.039 eV increased the diffusion of Mg-ions.