Assessing the Performance of Al₁₂N₁₂ and Al₁₂P₁₂ Nanostructured Materials for Alkali Metal Ion (Li, Na, K) Batteries.

ABSTRACT: 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 Al₁₂N₁₂ material. However, in Al₁₂P₁₂, increas

SUBMITTER: Louis H 

PROVIDER: S-EPMC9773795 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature