Mn2NO2 MXene as a promising anode material for metal ion batteries: A first-principles study

Two-dimensional material, MXene, is useful as the electrode for ion batteries because of high conductivity and predominantly active two-dimensional surface. Nevertheless, only a few studies have reported the use of magnetic MXene as electrode materials, especially MXene containing transition metal Mn. Recently, a new MXene member Mn2NO2 with superior magnetic half-metallic properties has been proposed. In this study, we use the first-principles calculations to study the performance of the single-layer Mn2NO2 as the anode of Li+, Na+, K+, Mg2+, Ca2+ and Al3+ ion batteries. The calculation results show that Mn2NO2 has low diffusion barrier, low open circuit voltage (OCV) and high ion adsorption capacity, which enable its use as anode of the ion batteries. Above all, Mn2NO2 exhibits an excellent Mg2+ adsorption capacity (1374.41 mAhg(-1)) with stable structure. The capacitance content is also expected to break through the currently available Mg(2+)ion batteries. The findings reported in this work provide a reference for the development of ion battery electrodes in the future.

Automated summary

This study examined the performance of the new MXene material Mn2NO2 as an anode for ion batteries using first-principles calculations. The results showed that Mn2NO2 has low diffusion barrier, low open circuit voltage, and high ion adsorption capacity, indicating its potential as an anode material. Particularly, Mn2NO2 exhibited excellent Mg2+ adsorption capacity and stable structure, suggesting its potential for breakthroughs in Mg(2+) ion batteries.