Assessing the Performance of Al₁₂N₁₂and Al₁₂P₁₂Nanostructured Materials for Alkali Metal Ion (Li, Na, K) Batteries

This study focused on the potential of aluminum nitride (Al₁₂N₁₂) and aluminum phosphide (Al₁₂P₁₂) nanomaterials as anode electrodes of lithium-ion (Li-ion), sodium-ion (Na-ion), and potassium-ion (K-ion) batteries as investigated via density functional theory (DFT) calculations at PBE0-D3, M062X-D3, and DSDPBEP86 as the reference method. The results show that the Li-ion battery has a higher cell voltage with a binding energy of -1.210 eV and higher reduction potential of -6.791 kcal/mol compared to the sodium and potassium ion batteries with binding energies of -0.749 and -0.935 eV and reduction potentials of -6.414 and -6.513 kcal/mol, respectively, using Al₁₂N₁₂material. However, in Al₁₂P₁₂, increases in the binding energy and reduction potential were observed in the K-ion battery with values -1.485 eV and -7.535 kcal/mol higher than the Li and Na ion batteries with binding energy and reduction potential -1.483, -1.311 eV and -7.071, -7.184 eV, respectively. Finally, Al₁₂N₁₂and Al₁₂P₁₂were both proposed as novel anode electrodes in Li-ion and K-ion batteries with the highest performances.