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NAi/Li Antisite Defects in the $Li_{1.2}Ni_{0.2}Mn_{0.6}O_{2}$ Li-Rich Layered Oxide: A DFT Study
| Content Provider | MDPI |
|---|---|
| Author | Ana, Belén Muñoz García Tuccillo, Mariarosaria Costantini, Angelo Celeste, Arcangelo Pavone, Michele Paolone, Annalisa Palumbo, Oriele Brutti, Sergio |
| Copyright Year | 2022 |
| Description | Li-rich layered oxide (LRLO) materials are promising positive-electrode materials for Li-ion batteries. Antisite defects, especially nickel and lithium ions, occur spontaneously in many LRLOs, but their impact on the functional properties in batteries is controversial. Here, we illustrate the analysis of the formation of Li/Ni antisite defects in the layered lattice of the Co-free LRLO $Li_{1.2}Mn_{0.6}Ni_{0.2}O_{2}$ compound through a combination of density functional theory calculations performed on fully disordered supercells and a thermodynamic model. Our goal was to evaluate the concentration of antisite defects in the trigonal lattice as a function of temperature and shed light on the native disorder in LRLO and how synthesis protocols can promote the antisite defect formation. |
| Starting Page | 723 |
| e-ISSN | 20734352 |
| DOI | 10.3390/cryst12050723 |
| Journal | Crystals |
| Issue Number | 5 |
| Volume Number | 12 |
| Language | English |
| Publisher | MDPI |
| Publisher Date | 2022-05-19 |
| Access Restriction | Open |
| Subject Keyword | Crystals Lithium-rich Layered Oxides Li-ion Battery Density Functional Theory Materials Thermodynamics |
| Content Type | Text |
| Resource Type | Article |
