Evaluating the potential of graphene-like boron nitride as a promising cathode for Mg-ion batteries

The electrochemical characteristics and magnesium (Mg) storage of a graphyne-like boron nitride (G-BNyen) monolayer are fully investigated as an electrode material for Mg-ion batteries (MIBs) by utilizing density func-tional theory computations. The computed density functional theory results show that the internal energy change as well as the cell voltage values for MIBs with the G-BNyen cathode are higher compared to carbon nano-materials. It is shown that the Mg is primarily adsorbed onto the center of a hexagonal and triangular ring of the G-BNyen with 1.94 and -0.59 eV adsorption energies respectively. There isa decrease in the energies of adsorption as well as the cell voltage after an increase in the Mg atoms' concentration over the G-BNyen. The lower values (0.12-0.27 eV) related to the diffusion barrier confirm that the Mg mobility in the 2-D nano-sheet is faster. The G-BNyen shows the maximum theoretical capacity of roughly 939.16 mA h.g-1. The results are evaluated according to charge transport, structural, energetic, as well as electronic characteristics and provide insights into building better anode materials with higher capacity for MIBs.

Automated summary

The electrochemical characteristics and magnesium storage of a graphyne-like boron nitride monolayer as an electrode material for Mg-ion batteries were investigated using density functional theory computations. The results show that the adsorption energy decreases and magnesium mobility increases with higher concentration of Mg atoms, with a maximum theoretical capacity of roughly 939.16 mA h.g-1 in the 2-D nano-sheet.