▎ 摘　　要

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.