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Electrochemical and sodium diffusion properties of α-Na2FePO4F: a first-principle investigation.

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Title: Electrochemical and sodium diffusion properties of α-Na2FePO4F: a first-principle investigation.
Authors: Chen, Jing-Jin1 (AUTHOR), Cao, Xin-Rui1,2 (AUTHOR), Wu, Shun-Qing1 (AUTHOR), Zhu, Zi-Zhong1,2 (AUTHOR) zzzhu@xmu.edu.cn
Source: Journal of Solid State Electrochemistry. Sep2025, Vol. 29 Issue 9, p3721-3731. 11p.
Subjects: Cathodes, Ab-initio calculations, Storage batteries, Electrochemical analysis, Charge transfer, Stability (Mechanics)
Abstract: By employing the frst-principle calculations, the voltage plateau, structure evolution, and charge compensation mechanism during the desodiation process are discussed. Our results reveal that α-Na2FePO4F exhibits small volume changes (only 5.5%) through the charge/discharge cycle, indicating excellent structural stability. Theoretical capacity of α-Na2FePO4F reaches 248 mAh/g, with four voltage plateaus during the desodiation process. The first two voltage plateaus involve charge compensation through the oxidation of Fe2+ to Fe3+. The third and fourth platforms involve charge compensation by oxygen ions. The magnetic moments and density of states analysis reveal that the oxidation of Fe3+ to Fe4+ does not happen during the whole desodiation process, as the energy level of Fe4+ lies far below the Fermi level (more than 6 eV). Moreover, the Na+ diffusion coefficient in α-Na2FePO4F is higher than that in β-Na2FePO4F, consistent with the previous study. This work provides insights for evaluating α-Na2FePO4F as a candidate cathode material for sodium-ion batteries. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
Description
Abstract:By employing the frst-principle calculations, the voltage plateau, structure evolution, and charge compensation mechanism during the desodiation process are discussed. Our results reveal that α-Na2FePO4F exhibits small volume changes (only 5.5%) through the charge/discharge cycle, indicating excellent structural stability. Theoretical capacity of α-Na2FePO4F reaches 248 mAh/g, with four voltage plateaus during the desodiation process. The first two voltage plateaus involve charge compensation through the oxidation of Fe2+ to Fe3+. The third and fourth platforms involve charge compensation by oxygen ions. The magnetic moments and density of states analysis reveal that the oxidation of Fe3+ to Fe4+ does not happen during the whole desodiation process, as the energy level of Fe4+ lies far below the Fermi level (more than 6 eV). Moreover, the Na+ diffusion coefficient in α-Na2FePO4F is higher than that in β-Na2FePO4F, consistent with the previous study. This work provides insights for evaluating α-Na2FePO4F as a candidate cathode material for sodium-ion batteries. [ABSTRACT FROM AUTHOR]
ISSN:14328488
DOI:10.1007/s10008-025-06242-z