Exploring Factors Limiting Three-Na+ Extraction from Na3V2(PO4)3
NASICON-type Na3V2(PO4)3 is a promising cathode material for Na-ion batteries. Although it is well known that two Na+ can be extracted from Na3V2(PO4)3 by charging the cathode material, an electrochemical three-Na+ extraction has not been reported yet, to the best of our knowledge. In this work, we...
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| Format: | Article |
| Language: | English |
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The Electrochemical Society of Japan
2020-09-01
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| Series: | Electrochemistry |
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| Online Access: | https://www.jstage.jst.go.jp/article/electrochemistry/88/5/88_20-00080/_pdf/-char/en |
| _version_ | 1797969663775211520 |
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| author | Yuji ISHADO Atsushi INOISHI Shigeto OKADA |
| author_facet | Yuji ISHADO Atsushi INOISHI Shigeto OKADA |
| author_sort | Yuji ISHADO |
| collection | DOAJ |
| description | NASICON-type Na3V2(PO4)3 is a promising cathode material for Na-ion batteries. Although it is well known that two Na+ can be extracted from Na3V2(PO4)3 by charging the cathode material, an electrochemical three-Na+ extraction has not been reported yet, to the best of our knowledge. In this work, we studied factors that limit the three-Na+ extraction from Na3V2(PO4)3. In DFT calculations, the voltage of the third-Na+ extraction is predicted to be more than 4.5 V vs. Na+/Na0, which is above the potential windows of the conventional organic electrolytes. Our study of Na3V1.5Al0.5(PO4)3 reveals that such a high voltage is required when Na ions are extracted from Na1 sites in the NASICON structure. From NEB calculations, the activation energy of the Na+ extraction from the Na1 site is predicted to be 753 meV for NaV2(PO4)3. Ab-initio molecular dynamics simulations also suggest that the Na ions which remain in NaV2(PO4)3 are kinetically locked up in Na1 sites. Our results indicate that the three-Na+ extraction is limited due to the high voltage and the large activation energy. We also compare Na3V2(PO4)3 with Li3V2(PO4)3, in which the three-Li+ extraction has been reported. |
| first_indexed | 2024-04-11T03:05:44Z |
| format | Article |
| id | doaj.art-121b20ea242343ec8818108b03e1311d |
| institution | Directory Open Access Journal |
| issn | 2186-2451 |
| language | English |
| last_indexed | 2024-04-11T03:05:44Z |
| publishDate | 2020-09-01 |
| publisher | The Electrochemical Society of Japan |
| record_format | Article |
| series | Electrochemistry |
| spelling | doaj.art-121b20ea242343ec8818108b03e1311d2023-01-02T13:02:35ZengThe Electrochemical Society of JapanElectrochemistry2186-24512020-09-0188545746210.5796/electrochemistry.20-00080electrochemistryExploring Factors Limiting Three-Na+ Extraction from Na3V2(PO4)3Yuji ISHADO0Atsushi INOISHI1Shigeto OKADA2Interdisciplinary Graduate School of Engineering Sciences, Kyushu UniversityInstitute for Materials Chemistry and Engineering, Kyushu UniversityInstitute for Materials Chemistry and Engineering, Kyushu UniversityNASICON-type Na3V2(PO4)3 is a promising cathode material for Na-ion batteries. Although it is well known that two Na+ can be extracted from Na3V2(PO4)3 by charging the cathode material, an electrochemical three-Na+ extraction has not been reported yet, to the best of our knowledge. In this work, we studied factors that limit the three-Na+ extraction from Na3V2(PO4)3. In DFT calculations, the voltage of the third-Na+ extraction is predicted to be more than 4.5 V vs. Na+/Na0, which is above the potential windows of the conventional organic electrolytes. Our study of Na3V1.5Al0.5(PO4)3 reveals that such a high voltage is required when Na ions are extracted from Na1 sites in the NASICON structure. From NEB calculations, the activation energy of the Na+ extraction from the Na1 site is predicted to be 753 meV for NaV2(PO4)3. Ab-initio molecular dynamics simulations also suggest that the Na ions which remain in NaV2(PO4)3 are kinetically locked up in Na1 sites. Our results indicate that the three-Na+ extraction is limited due to the high voltage and the large activation energy. We also compare Na3V2(PO4)3 with Li3V2(PO4)3, in which the three-Li+ extraction has been reported.https://www.jstage.jst.go.jp/article/electrochemistry/88/5/88_20-00080/_pdf/-char/ensodium ion batteriescathode materialnasicondensity functional theory |
| spellingShingle | Yuji ISHADO Atsushi INOISHI Shigeto OKADA Exploring Factors Limiting Three-Na+ Extraction from Na3V2(PO4)3 Electrochemistry sodium ion batteries cathode material nasicon density functional theory |
| title | Exploring Factors Limiting Three-Na+ Extraction from Na3V2(PO4)3 |
| title_full | Exploring Factors Limiting Three-Na+ Extraction from Na3V2(PO4)3 |
| title_fullStr | Exploring Factors Limiting Three-Na+ Extraction from Na3V2(PO4)3 |
| title_full_unstemmed | Exploring Factors Limiting Three-Na+ Extraction from Na3V2(PO4)3 |
| title_short | Exploring Factors Limiting Three-Na+ Extraction from Na3V2(PO4)3 |
| title_sort | exploring factors limiting three na extraction from na3v2 po4 3 |
| topic | sodium ion batteries cathode material nasicon density functional theory |
| url | https://www.jstage.jst.go.jp/article/electrochemistry/88/5/88_20-00080/_pdf/-char/en |
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