Ab initio study on structural properties of nafeso4oh cathode material for rechargeable sodium ion battery
Layered lithium iron hydroxysulfate, LiFeSO4OH was recently proposed as a cathode material for lithium ion batteries (LIBs) made up of low cost and sustainable components. Here, we report ab-initio investigation into the structural properties of its sodium analogue, NaFeSO4OH obtained from in-situ s...
| Published in: | Solid State Phenomena |
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| Main Author: | |
| Format: | Conference paper |
| Language: | English |
| Published: |
Trans Tech Publications Ltd
2021
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| Online Access: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85120533440&doi=10.4028%2fwww.scientific.net%2fSSP.317.400&partnerID=40&md5=985dfe2ae719cf9dbfa8e125e568eac0 |
| Summary: | Layered lithium iron hydroxysulfate, LiFeSO4OH was recently proposed as a cathode material for lithium ion batteries (LIBs) made up of low cost and sustainable components. Here, we report ab-initio investigation into the structural properties of its sodium analogue, NaFeSO4OH obtained from in-situ substitution of lithium (Li) with sodium (Na). A robust host structure for NaFeSO4OH was discovered owing to strong Fe-O and S-O bonds, a good indicator for thermal stability and long cycle life. The Na ions are strongly held by the oxygen atoms, but the charge density map proves that the bond between the two is still ionic. © 2021 Trans Tech Publications Ltd, Switzerland. |
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| ISSN: | 10120394 |
| DOI: | 10.4028/www.scientific.net/SSP.317.400 |