Voltage, Stability and Diffusion Barrier Differences between Sodium-ion and Lithium-ion Intercalation Materials
To evaluate the potential of Na-ion batteries, we contrast in this work the difference between Na-ion and Li-ion based intercalation chemistries in terms of three key battery properties—voltage, phase stability and diffusion barriers. The compounds investigated comprise the layered AMO2 and AMS2 str...
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| Format: | Article |
| Language: | en_US |
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Royal Society of Chemistry
2012
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| Online Access: | http://hdl.handle.net/1721.1/73998 https://orcid.org/0000-0002-7959-8249 |
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| author | Ong, Shyue Ping Chevrier, Vincent L. Hautier, Geoffroy Jain, Anubhav Moore, Charles Jacob Kim, Sangtae Ma, Xiaohua Ceder, Gerbrand |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Ong, Shyue Ping Chevrier, Vincent L. Hautier, Geoffroy Jain, Anubhav Moore, Charles Jacob Kim, Sangtae Ma, Xiaohua Ceder, Gerbrand |
| author_sort | Ong, Shyue Ping |
| collection | MIT |
| description | To evaluate the potential of Na-ion batteries, we contrast in this work the difference between Na-ion and Li-ion based intercalation chemistries in terms of three key battery properties—voltage, phase stability and diffusion barriers. The compounds investigated comprise the layered AMO2 and AMS2 structures, the olivine and maricite AMPO4 structures, and the NASICON A3V2(PO4)3 structures. The calculated Na voltages for the compounds investigated are 0.18–0.57 V lower than that of the corresponding Li voltages, in agreement with previous experimental data. We believe the observed lower voltages for Na compounds are predominantly a cathodic effect related to the much smaller energy gain from inserting Na into the host structure compared to inserting Li. We also found a relatively strong dependence of battery properties on structural features. In general, the difference between the Na and Li voltage of the same structure, ΔVNa–Li, is less negative for the maricite structures preferred by Na, and more negative for the olivine structures preferred by Li. The layered compounds have the most negative ΔVNa–Li. In terms of phase stability, we found that open structures, such as the layered and NASICON structures, that are better able to accommodate the larger Na+ ion generally have both Na and Li versions of the same compound. For the close-packed AMPO4 structures, our results show that Na generally prefers the maricite structure, while Li prefers the olivine structure, in agreement with previous experimental work. We also found surprising evidence that the barriers for Na+ migration can potentially be lower than that for Li+ migration in the layered structures. Overall, our findings indicate that Na-ion systems can be competitive with Li-ion systems. |
| first_indexed | 2024-09-23T10:40:42Z |
| format | Article |
| id | mit-1721.1/73998 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T10:40:42Z |
| publishDate | 2012 |
| publisher | Royal Society of Chemistry |
| record_format | dspace |
| spelling | mit-1721.1/739982022-09-30T22:11:57Z Voltage, Stability and Diffusion Barrier Differences between Sodium-ion and Lithium-ion Intercalation Materials Ong, Shyue Ping Chevrier, Vincent L. Hautier, Geoffroy Jain, Anubhav Moore, Charles Jacob Kim, Sangtae Ma, Xiaohua Ceder, Gerbrand Massachusetts Institute of Technology. Department of Materials Science and Engineering Ceder, Gerbrand Ceder, Gerbrand Ong, Shyue Ping Chevrier, Vincent L. Hautier, Geoffroy Jain, Anubhav Moore, Charles Jacob Kim, Sangtae Ma, Xiaohua To evaluate the potential of Na-ion batteries, we contrast in this work the difference between Na-ion and Li-ion based intercalation chemistries in terms of three key battery properties—voltage, phase stability and diffusion barriers. The compounds investigated comprise the layered AMO2 and AMS2 structures, the olivine and maricite AMPO4 structures, and the NASICON A3V2(PO4)3 structures. The calculated Na voltages for the compounds investigated are 0.18–0.57 V lower than that of the corresponding Li voltages, in agreement with previous experimental data. We believe the observed lower voltages for Na compounds are predominantly a cathodic effect related to the much smaller energy gain from inserting Na into the host structure compared to inserting Li. We also found a relatively strong dependence of battery properties on structural features. In general, the difference between the Na and Li voltage of the same structure, ΔVNa–Li, is less negative for the maricite structures preferred by Na, and more negative for the olivine structures preferred by Li. The layered compounds have the most negative ΔVNa–Li. In terms of phase stability, we found that open structures, such as the layered and NASICON structures, that are better able to accommodate the larger Na+ ion generally have both Na and Li versions of the same compound. For the close-packed AMPO4 structures, our results show that Na generally prefers the maricite structure, while Li prefers the olivine structure, in agreement with previous experimental work. We also found surprising evidence that the barriers for Na+ migration can potentially be lower than that for Li+ migration in the layered structures. Overall, our findings indicate that Na-ion systems can be competitive with Li-ion systems. United States. Office of Naval Research (Contract N00014-11-1-0212) United States. Dept. of Energy (Contract DE-FG02 96ER45571) United States. Dept. of Energy (BATT program under Contract DE-AC02-05CH11231) 2012-10-15T20:50:30Z 2012-10-15T20:50:30Z 2011-08 2011-05 Article http://purl.org/eprint/type/JournalArticle 1754-5692 1754-5706 http://hdl.handle.net/1721.1/73998 Ong, Shyue Ping et al. “Voltage, Stability and Diffusion Barrier Differences Between Sodium-ion and Lithium-ion Intercalation Materials.” Energy & Environmental Science 4.9 (2011): 3680. Web. https://orcid.org/0000-0002-7959-8249 en_US http://dx.doi.org/10.1039/c1ee01782a Energy and Environmental Science Creative Commons Attribution-Noncommercial-Share Alike 3.0 http://creativecommons.org/licenses/by-nc-sa/3.0/ application/pdf Royal Society of Chemistry Prof. Ceder via Angie Locknar |
| spellingShingle | Ong, Shyue Ping Chevrier, Vincent L. Hautier, Geoffroy Jain, Anubhav Moore, Charles Jacob Kim, Sangtae Ma, Xiaohua Ceder, Gerbrand Voltage, Stability and Diffusion Barrier Differences between Sodium-ion and Lithium-ion Intercalation Materials |
| title | Voltage, Stability and Diffusion Barrier Differences between Sodium-ion and Lithium-ion Intercalation Materials |
| title_full | Voltage, Stability and Diffusion Barrier Differences between Sodium-ion and Lithium-ion Intercalation Materials |
| title_fullStr | Voltage, Stability and Diffusion Barrier Differences between Sodium-ion and Lithium-ion Intercalation Materials |
| title_full_unstemmed | Voltage, Stability and Diffusion Barrier Differences between Sodium-ion and Lithium-ion Intercalation Materials |
| title_short | Voltage, Stability and Diffusion Barrier Differences between Sodium-ion and Lithium-ion Intercalation Materials |
| title_sort | voltage stability and diffusion barrier differences between sodium ion and lithium ion intercalation materials |
| url | http://hdl.handle.net/1721.1/73998 https://orcid.org/0000-0002-7959-8249 |
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