Assessing the Performance of Al(12)N(12) and Al(12)P(12) Nanostructured Materials for Alkali Metal Ion (Li, Na, K) Batteries

[Image: see text] This study focused on the potential of aluminum nitride (Al(12)N(12)) and aluminum phosphide (Al(12)P(12)) 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 Al(12)N(12) material. However, in Al(12)P(12), 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, Al(12)N(12) and Al(12)P(12) were both proposed as novel anode electrodes in Li-ion and K-ion batteries with the highest performances.