Weberite Na$_2$MM'F$_7$ (M,M'=Redox-Active Metal) as Promising Fluoride-Based Sodium-Ion Battery Cathodes

Tenglong Lu; Sheng Meng; Miao Liu

doi:10.1039/d4ta01895h

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arXiv · 2310.04222

Weberite Na$_2$MM'F$_7$ (M,M'=Redox-Active Metal) as Promising Fluoride-Based Sodium-Ion Battery Cathodes

Tenglong Lu·Sheng Meng·Miao Liu

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Abstract

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.

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Tenglong Lu, Sheng Meng, Miao Liu. 2023-10-06. Weberite Na$_2$MM'F$_7$ (M,M'=Redox-Active Metal) as Promising Fluoride-Based Sodium-Ion Battery Cathodes. https://doi.org/10.1039/d4ta01895h

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