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

Hitler Louis, Ernest E. Ekereke, Bartholomew B. Isang, Alexander I. Ikeuba, Ismail O. Amodu, Terkumbur E. Gber, Aniekan E. Owen, Adedapo S. Adeyinka, Ernest C. Agwamba

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)

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 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.

Original languageEnglish
Pages (from-to)46183-46202
Number of pages20
JournalACS Omega
Volume7
Issue number50
DOIs
Publication statusPublished - 20 Dec 2022

ASJC Scopus subject areas

  • General Chemistry
  • General Chemical Engineering

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