Lithium Storage in Nanoporous Complex Oxide 12CaO•7Al2O3 (C12A7)

Navaratnarajah Kuganathan, Alexander Chroneos

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    21 Citations (Scopus)
    40 Downloads (Pure)


    Porous materials have generated a great deal of interest for use in energy storage technologies, as their architectures have high surface areas due to their porous nature. They are promising candidates for use in many fields such as gas storage, metal storage, gas separation, sensing and magnetism. Novel porous materials which are non-toxic, cheap and have high storage capacities are actively considered for the storage of Li ions in Li-ion batteries. In this study, we
    employed density functional theory simulations to examine the encapsulation of lithium in both stoichiometric and electride forms of C12A7. This study shows that in both forms of C12A7, Li atoms are thermodynamically stable when compared with isolated gas-phase atoms. Lithium encapsulation through the stoichiometric form (C12A7:O2‒) turns its insulating nature metallic and
    introduces Li+ ions in the lattice. The resulting compound may be of interest as an electrode material for use in Li-ion batteries, as it possesses a metallic character and consists of Li+ ions. The electride form (C12A7:e‒) retains its metallic character upon encapsulation, but the concentration of electrons
    increases in the lattice along with the formation of Li+ ions. The promising features of this material can be tested by performing intercalation experiments in order to determine its applicability in Li-ionbatteries.
    Original languageEnglish
    Article number1457
    Number of pages9
    Issue number7
    Publication statusPublished - 26 Mar 2020

    Bibliographical note

    © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons
    Attribution (CC BY) license (


    National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIP) [grant numbers 2017K1A3A1A67014432, 2018R1A4A1022647] and by a grant (No. DHH2017-13-03) from Hue University.


    • C12A7
    • endoergic;
    • encapsulation
    • DFT
    • drone
    • hazard


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