Uncovering the interactions and potentials of magnesium and boron nitride nanostructures for magnesium-ion batteries

[Display omitted] •BNNC and BNNTs has changed his semiconductor character for MIBs.•Investigation of the adsorption, charge transfer, bond stability of Mg on the BNNC and BNNTs.•The Vcell of BNNC, suggesting cell voltage is high charging/discharging processes. In present research paper, relationships between a magnesium atom and a magnesium ion (Mg2+) were examined with four different nanostructures: a boron nitride nanotube and a boron nitride nanocone. Our goal was to determine cell voltage (V) values for Mg-ion batteries (MIBs). We conducted calculations employing ωB97XD level of theory and 6-31G(d) basis set to analyze total energy, optimize the geometry, and examine the frontier molecular orbitals. The DFT calculations provided clarification regarding the energy adsorption changes (Ead) between the Mg2+ ion and nanostructures, indicating that the order of Ead is BN tube > BN cone. However, the nanocone exhibits the highest Vcell value, and alterations in Vcell for Mg-ion batteries follow order of BN cone > BN tube. Present research provides theoretical insights into the potential of magnesium as an anode material in batteries, highlighting its favorable Vcell.