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

TL;DR

This study identifies fluoride-based Weberite Na$_2$MM'F$_7$ compounds as promising cathodes for sodium-ion batteries, showing high capacity, stability, and energy density through ab initio calculations.

Contribution

It introduces a new class of fluoride-based Weberite compounds as potential high-performance Na-ion battery cathodes, supported by comprehensive computational screening.

Findings

Twelve stable compounds identified with high capacity.

Ten compounds exceed 580 Wh/kg in specific energy.

Low Na-ion migration barriers suggest good ion mobility.

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.