Investigation of aluminum nitride monolayer with biphenylene network as a potential negative electrode for magnesium ion battery

Abstract

In recent years, nanomaterials with zero carbon content have shown significant promise as electrode materials in environmentally friendly systems for energy storage, including batteries containing metal ions. The incorporation of efficient inorganic nanomaterials into energy storages has been considered vital for minimizing carbon emissions and promoting environmental sustainability safety. The current research employed DFT simulations for exploring the magnesium storage properties of an inorganic aluminum nitride featuring a biphenylene network (BP-AlN). The interaction of magnesium atoms was exothermic and closed-shell. The structural integrity of BP-AlN was maintained following magnesium adsorption. The values for the theoretical specific capacity and open-circuit voltage (OCV) of BP-AlN were 1132 mAh g⁻¹ and 1.12 V, respectively, at highest magnesium concentration. Minor fluctuations in OCV relative to the number of magnesium atoms suggested its ability to provide a nearly stable voltage output. Furthermore, the Bader charge analysis indicated improved charge transport in magnesium-stored systems, which is essential for enhancing the electrochemical performance of batteries. Consequently, BP-AlN can be regarded as an ideal option for advanced eco-friendly energy storage technologies aimed at addressing global warming challenges.