Enlisting potential cathode materials for rechargeable Ca batteries
The development of rechargeable batteries based on a Ca metal anode demands the identification of suitable cathode materials. This work investigates the potential application of a variety of compounds, which are selected from the inorganic crystal structural database, considering 3d-transition metal...
| Autores: | , , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2021 |
| País: | España |
| Institución: | Universidad Complutense de Madrid (UCM) |
| Repositorio: | Docta Complutense |
| Idioma: | inglés |
| OAI Identifier: | oai:docta.ucm.es:20.500.14352/91049 |
| Acceso en línea: | https://hdl.handle.net/20.500.14352/91049 |
| Access Level: | acceso abierto |
| Palabra clave: | Diffusion, Electrodes, Energy, Ions, Materials Ciencias 2303 Química Inorgánica |
| Sumario: | The development of rechargeable batteries based on a Ca metal anode demands the identification of suitable cathode materials. This work investigates the potential application of a variety of compounds, which are selected from the inorganic crystal structural database, considering 3d-transition metal oxysulfides, pyrophosphates, silicates, nitrides, and phosphates with a maximum of four different chemical elements in their composition. Cathode performances of CaFeSO, CaCoSO, CaNiN, Ca3MnN3, Ca2Fe(Si2O7), CaM(P2O7) (M = V, Cr, Mn, Fe, and Co), CaV2(P2O7)2, Ca(VO)2(PO4)2, and α-VOPO4 are evaluated through the calculation of operation voltages, volume changes associated with the redox reaction, and mobility of Ca2+ ions. Some materials exhibit attractive specific capacities and intercalation voltages combined with energy barriers for Ca migration around 1 eV (CaFeSO, Ca2FeSi2O7, and CaV2(P2O7)2). Based on the Density Functional Theory results, αI-VOPO4 is identified as a potential Ca cathode with a maximum theoretical specific capacity of 312 mAh/g, an average intercalation voltage of 2.8 V, and calculated energy barriers for Ca migration below 0.65 eV. |
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