Lithium Storage in Nanoporous Complex Oxide 12CaO•7Al2O3 (C12A7)
Abstract
:1. Introduction
2. Computational Methods
3. Results
3.1. Modelling Bulk C12A7
3.2. Encapsulation of Single Li Atoms in C12A7:O2−
3.3. Encapsulation of Single Li Atoms in C12A7:e−
4. Conclusions
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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System | Encapsulation Energy (eV) | Bader Charges on Li (|e|) | Magnetic Moment (µ) | Cage Pole Ca-Ca Separation (Å) | Li-O Bond Distances (Å) | Volume Change (%) |
---|---|---|---|---|---|---|
Li.C12A7:O2− | −1.93 eV | +1.00 (+1.00) | 0.85 | 5.62 | 1.90–1.93 | 0.14 |
2Li.C12A7:O2− | −2.03 eV | +0.66, +0.74 (+1.40) | 1.74 | 5.63–5.67 | 1.83–1.97 | 0.24 |
3Li.C12A7:O2− | −1.09 eV | +0.64, +0.74, +0.53 (+1.91) | 2.67 | 5.66–5.70 | 1.84–1.97 | 0.32 |
4Li.C12A7:O2− | −0.85 eV | +0.74, +0.69, +0.51, +0.50 (+2.44) | 3.56 | 5.67–5.80 | 1.88–1.97 | 0.61 |
System | Encapsulation Energy (eV) | Bader Charges on Li (|e|) | Magnetic Moment (µ) | Cage Pole Ca-Ca Separation (Å) | Li-O Bond Distances (Å) | Volume Change (%) |
---|---|---|---|---|---|---|
Li.C12A7:e− | −0.87 eV | +1.00 (+1.00) | 0.00 | 5.88–5.90 | -- | 0.21 |
2Li.C12A7:e− | −0.65 eV | +1.00, +1.00 (+2.00) | 0.00 | 5.89–5.92 | -- | 0.49 |
3Li.C12A7:e− | −1.83 eV | +0.51, +0.44, +0.48 (+1.43) | 1.80 | 5.62–5.71 | 1.95–1.99 | 0.48 |
4Li.C12A7:e− | −1.02 eV | +0.51, +0.17, +0.33, +0.33 (+1.34) | 0.47 | 5.66–5.69 | 1.94–1.98 | 0.66 |
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Kuganathan, N.; Chroneos, A. Lithium Storage in Nanoporous Complex Oxide 12CaO•7Al2O3 (C12A7). Energies 2020, 13, 1547. https://doi.org/10.3390/en13071547
Kuganathan N, Chroneos A. Lithium Storage in Nanoporous Complex Oxide 12CaO•7Al2O3 (C12A7). Energies. 2020; 13(7):1547. https://doi.org/10.3390/en13071547
Chicago/Turabian StyleKuganathan, Navaratnarajah, and Alexander Chroneos. 2020. "Lithium Storage in Nanoporous Complex Oxide 12CaO•7Al2O3 (C12A7)" Energies 13, no. 7: 1547. https://doi.org/10.3390/en13071547