• Potential of various nanocages for electrodes of Li- and Na-ion batteries: theoretical investigation

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      https://www.ias.ac.in/article/fulltext/boms/044/0271

    • Keywords

       

      Nano; battery; capacity; voltage; DFT.

    • Abstract

       

      In this study, the ability of various nanocages Si$_{36}$, Ge$_{40}$, Si$_{76}$, B$_{18}$P$_{18}$, Al$_{20}$N$_{20}$ and Al$_{38}$P$_{38}$ for electrodes of Li- and Na-ion batteries (LIBs and NIBs) is investigated. Thermal stability, energy formation, ionization potential andelectron affinity of Si$_{36}$, Ge$_{40}$, Si$_{76}$, B$_{18}$P$_{18}$, Al$_{20}$N$_{20}$ and Al$_{38}$P$_{38}$ are calculated. The vibrational analysis confirmed that the optimized structures of Si$_{36}$, Ge$_{40}$, Si$_{76}$, B$_{18}$P$_{18}$, Al$_{20}$N$_{20}$ and Al$_{38}$P$_{38}$ are true local minima on the potential energy surface. The ${\Delta}$$G_{cel1}$, $V_{cell}$ and $C_{theory}$ of Si$_{36}$, Ge$_{40}$, Si$_{76}$, B$_{18}$P$_{18}$, Al$_{20}$N$_{20}$ and Al$_{38}$P$_{38}$ for electrodes of LIBs and NIBs are examinedand compared with graphite derivatives and various nanotubes. The investigated compounds are suitable candidates to propose as anodes in metal-ion batteries (MIBs). The Al$_{38}$P$_{38}$ is suggested as acceptable material in MIBs withacceptable efficiency.

    • Author Affiliations

       

      RAZIEH RAZAVI1

      1. Department of Chemistry, Faculty of Science, University of Jiroft, 7867161167 Jiroft, Iran
    • Dates

       
  • Bulletin of Materials Science | News

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