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, 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, Al12N12 and Al12P12 were both proposed as novel anode electrodes in Li-ion and K-ion batteries with the highest performances.
Citation
Louis , H , Ekereke , E E , Isang , B B , Ikeuba , A I , Amodu , I O , Gber , T E , Owen , A E , Adeyinka , A S & Agwamba , E C 2022 , ' Assessing the performance of Al 12 N 12 and Al 12 P 12 nanostructured materials for alkali metal ion (Li, Na, K) batteries ' , ACS Omega , vol. 7 , no. 50 , pp. 46183–46202 . https://doi.org/10.1021/acsomega.2c04319
Publication
ACS Omega
Status
Peer reviewed
ISSN
2470-1343Type
Journal article
Rights
Copyright © 2022 The Authors. Published by American Chemical Society. Open Access. This is an open access article under the terms of the Creative Commons Attribution-NonCommercial-NoDerivs License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non-commercial and no modifications or adaptations are made.
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