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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]
Copyright of Journal of Solid State Electrochemistry is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
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PubTypeId: academicJournal
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  Data: Electrochemical and sodium diffusion properties of α-Na<subscript>2</subscript>FePO<subscript>4</subscript>F: a first-principle investigation.
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Solid+State+Electrochemistry%22">Journal of Solid State Electrochemistry</searchLink>. Sep2025, Vol. 29 Issue 9, p3721-3731. 11p.
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  Data: <searchLink fieldCode="DE" term="%22Cathodes%22">Cathodes</searchLink><br /><searchLink fieldCode="DE" term="%22Ab-initio+calculations%22">Ab-initio calculations</searchLink><br /><searchLink fieldCode="DE" term="%22Storage+batteries%22">Storage batteries</searchLink><br /><searchLink fieldCode="DE" term="%22Electrochemical+analysis%22">Electrochemical analysis</searchLink><br /><searchLink fieldCode="DE" term="%22Charge+transfer%22">Charge transfer</searchLink><br /><searchLink fieldCode="DE" term="%22Stability+%28Mechanics%29%22">Stability (Mechanics)</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: 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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  Data: <i>Copyright of Journal of Solid State Electrochemistry is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1007/s10008-025-06242-z
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      – Code: eng
        Text: English
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        Type: general
      – SubjectFull: Ab-initio calculations
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      – SubjectFull: Storage batteries
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      – SubjectFull: Electrochemical analysis
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      – SubjectFull: Charge transfer
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      – SubjectFull: Stability (Mechanics)
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      – TitleFull: Electrochemical and sodium diffusion properties of α-Na2FePO4F: a first-principle investigation.
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            NameFull: Chen, Jing-Jin
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            NameFull: Cao, Xin-Rui
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            NameFull: Wu, Shun-Qing
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            NameFull: Zhu, Zi-Zhong
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            – D: 01
              M: 09
              Text: Sep2025
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              Y: 2025
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