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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2023
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2310.04222 |
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| _version_ | 1866917743215771648 |
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| author | Lu, Tenglong Meng, Sheng Liu, Miao |
| author_facet | Lu, Tenglong Meng, Sheng Liu, Miao |
| contents | Sodium-ion batteries are a viable alternative to lithium-ion technology due to the plentiful sodium resources. However, certain commercialization challenges, such as low specific energies and poor cycling performance of current Na-ion cathodes, still need to be addressed. To overcome these hurdles, this study explored the potential of a novel class of fluoride-based materials, specifically trigonal-type Na$_2$MM'F$_7$ (M and M' are redox-active metals) belonging to the weberite-type compounds, as promising candidates for Na-ion cathodes. Through a comprehensive assessment utilizing ab initio calculations, twelve prospective compounds were identified, demonstrating high thermodynamic stability, large gravimetric capacities (>170 mAh/g), and low net Na-ion migration barriers (<600 meV). Significantly, ten out of the twelve screened compounds exhibit high specific energies exceeding 580 Wh/kg (approximately equals to the specific energy of LiFePO$_4$), indicating their exceptional electrochemical performance. This study will pave the way for further advancements in fluoride-based electrode materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2310_04222 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Weberite Na$_2$MM'F$_7$ (M,M'=Redox-Active Metal) as Promising Fluoride-Based Sodium-Ion Battery Cathodes Lu, Tenglong Meng, Sheng Liu, Miao Chemical Physics Materials Science Sodium-ion batteries are a viable alternative to lithium-ion technology due to the plentiful sodium resources. However, certain commercialization challenges, such as low specific energies and poor cycling performance of current Na-ion cathodes, still need to be addressed. To overcome these hurdles, this study explored the potential of a novel class of fluoride-based materials, specifically trigonal-type Na$_2$MM'F$_7$ (M and M' are redox-active metals) belonging to the weberite-type compounds, as promising candidates for Na-ion cathodes. Through a comprehensive assessment utilizing ab initio calculations, twelve prospective compounds were identified, demonstrating high thermodynamic stability, large gravimetric capacities (>170 mAh/g), and low net Na-ion migration barriers (<600 meV). Significantly, ten out of the twelve screened compounds exhibit high specific energies exceeding 580 Wh/kg (approximately equals to the specific energy of LiFePO$_4$), indicating their exceptional electrochemical performance. This study will pave the way for further advancements in fluoride-based electrode materials. |
| title | Weberite Na$_2$MM'F$_7$ (M,M'=Redox-Active Metal) as Promising Fluoride-Based Sodium-Ion Battery Cathodes |
| topic | Chemical Physics Materials Science |
| url | https://arxiv.org/abs/2310.04222 |