Modeling of Al12N12, Mg12O12, Ca12O12, and C23N nanostructured as potential anode materials for sodium-ion battery

Hitler Louis, Bartholomew B. Isang, Tomsmith O. Unimuke, Terkumbur E. Gber, Ismail O. Amodu, Alexander I. Ikeuba, Adedapo S. Adeyinka

Research output: Contribution to journalArticlepeer-review

19 Citations (Scopus)


The rising costs of lithium and other versatile metals which are of electrochemical importance have sprouted concerns in the electrochemical world. Sodium and sodium-ion batteries have been found to re-emerged as a candidate for medium- and large-scale stationary energy storages. This is due to the elevated involvement in renewable energy sources that provide intermittent power which needs to be load leveled. In view of this reality, the electronic structure investigations and the electrochemical mechanistic performances of Al12N12, Mg12O12, Ca12O12, and C23N nanocages as potential energy storage materials are reported herein based on density functional theory (DFT) calculations at the M06-2X/6–311 + G(d,p) level of theory. From electronic properties, Na@C23N was observed to have the higher energy gap of 4.06 eV, meanwhile Na@Mg12O12 had the least energy gap of 2.60 eV, indicating higher stability and reactivity of the system compared to its counterpart. The higher electron density was observed from Na@Al12N12 having 0.30 a.u. From the electrochemical studies, Na+@C23N had the higher Gibbs free energy (ΔGcell) of − 159.63 kcal/mol which conformed with the reactivity index of the system. The higher Vcell value of 6.92 V was observed from Na+@C23N system. The mechanistic studies provided herein indicated that the modeled systems specifically Na+@C23N are promising anode material for sodium-ion battery application.

Original languageEnglish
Pages (from-to)47-59
Number of pages13
JournalJournal of Solid State Electrochemistry
Issue number1
Publication statusPublished - Jan 2023


  • Binding energy
  • Cell voltage
  • Nanocages
  • Sodium ion

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics
  • Energy Engineering and Power Technology
  • Electrochemistry
  • Electrical and Electronic Engineering
  • Materials Chemistry


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