Lithium Storage in Nanoporous Complex Oxide 12CaO•7Al<sub>2</sub>O<sub>3</sub> (C12A7)
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....
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| Format: | Article |
| Language: | English |
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MDPI AG
2020-03-01
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| Series: | Energies |
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| Online Access: | https://www.mdpi.com/1996-1073/13/7/1547 |
| _version_ | 1811183962803929088 |
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| author | Navaratnarajah Kuganathan Alexander Chroneos |
| author_facet | Navaratnarajah Kuganathan Alexander Chroneos |
| author_sort | Navaratnarajah Kuganathan |
| collection | DOAJ |
| description | 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:O<sup>2‒</sup>) turns its insulating nature metallic and introduces Li<sup>+</sup> 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<sup>+</sup> ions. The electride form (C12A7:e<sup>‒</sup>) retains its metallic character upon encapsulation, but the concentration of electrons increases in the lattice along with the formation of Li<sup>+ </sup>ions. The promising features of this material can be tested by performing intercalation experiments in order to determine its applicability in Li-ion batteries. |
| first_indexed | 2024-04-11T13:06:36Z |
| format | Article |
| id | doaj.art-f12533d9f3c64d828d5ee449e051be06 |
| institution | Directory Open Access Journal |
| issn | 1996-1073 |
| language | English |
| last_indexed | 2024-04-11T13:06:36Z |
| publishDate | 2020-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Energies |
| spelling | doaj.art-f12533d9f3c64d828d5ee449e051be062022-12-22T04:22:45ZengMDPI AGEnergies1996-10732020-03-01137154710.3390/en13071547en13071547Lithium Storage in Nanoporous Complex Oxide 12CaO•7Al<sub>2</sub>O<sub>3</sub> (C12A7)Navaratnarajah Kuganathan0Alexander Chroneos1Department of Materials, Imperial College London, London SW7 2AZ, UKDepartment of Materials, Imperial College London, London SW7 2AZ, UKPorous 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:O<sup>2‒</sup>) turns its insulating nature metallic and introduces Li<sup>+</sup> 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<sup>+</sup> ions. The electride form (C12A7:e<sup>‒</sup>) retains its metallic character upon encapsulation, but the concentration of electrons increases in the lattice along with the formation of Li<sup>+ </sup>ions. The promising features of this material can be tested by performing intercalation experiments in order to determine its applicability in Li-ion batteries.https://www.mdpi.com/1996-1073/13/7/1547c12a7endoergicencapsulationdftdronehazard |
| spellingShingle | Navaratnarajah Kuganathan Alexander Chroneos Lithium Storage in Nanoporous Complex Oxide 12CaO•7Al<sub>2</sub>O<sub>3</sub> (C12A7) Energies c12a7 endoergic encapsulation dft drone hazard |
| title | Lithium Storage in Nanoporous Complex Oxide 12CaO•7Al<sub>2</sub>O<sub>3</sub> (C12A7) |
| title_full | Lithium Storage in Nanoporous Complex Oxide 12CaO•7Al<sub>2</sub>O<sub>3</sub> (C12A7) |
| title_fullStr | Lithium Storage in Nanoporous Complex Oxide 12CaO•7Al<sub>2</sub>O<sub>3</sub> (C12A7) |
| title_full_unstemmed | Lithium Storage in Nanoporous Complex Oxide 12CaO•7Al<sub>2</sub>O<sub>3</sub> (C12A7) |
| title_short | Lithium Storage in Nanoporous Complex Oxide 12CaO•7Al<sub>2</sub>O<sub>3</sub> (C12A7) |
| title_sort | lithium storage in nanoporous complex oxide 12cao•7al sub 2 sub o sub 3 sub c12a7 |
| topic | c12a7 endoergic encapsulation dft drone hazard |
| url | https://www.mdpi.com/1996-1073/13/7/1547 |
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