Abstract
Anode materials with fast kinetics and high capacity are required for developing magnesium-ion batteries (MIBs). The B3O3 monolayer (B3O3ML) had an outstanding Mg capacity according to the first-principles computations. According to the results, Mg atoms were adsorbed onto the surface of the B3O3ML, and the site with most stability was above the hollow center of the B3O3ML. The binding energy of the B3O3ML for Mg atoms was relatively large. Moreover, the Mg ions diffused easily on the B3O3ML surface, and the lowest diffusion barrier was 59 meV. In addition, B3O3ML-based nano-structures (e.g., Mg1.73BO) had a large theoretical capacity (771.42 mA h/g). The findings of the current research can be conducive to clarifying the Mg storage mechanism in boron oxide low-dimensional materials and provide insights into designing MIBs.
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