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...

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Bibliographic Details
Published inSolid state phenomena Vol. 317; pp. 400 - 405
Main Authors Taib, Mohamad Fariz Mohamad, Ali, Ab Malik Marwan, Idrus, Aqeel, Badrudin, Fadhlul Wafi, Yahya, Muhd Zu Azhan, Hassan, Oskar Hasdinor
Format Journal Article
LanguageEnglish
Published Zurich Trans Tech Publications Ltd 10.05.2021
Subjects
Bonding strength
Cathodes
Charge density
Chemical bonds
Electrode materials
Iron
Lithium-ion batteries
Oxygen atoms
Rechargeable batteries
Sodium
Sodium-ion batteries
Thermal stability
First Principles
NaFeSO4OH
Sodium Ion Battery
Layered LiFeSO4OH
Structural Properties
Cathode Material
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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.
Bibliography:Selected, peer-reviewed papers from the 7th International Conference on Solid State Science and Technology 2019 (7th ICSSST 2019), November 11-13, 2019, Putrajaya, Malaysia
ISSN:1012-0394
1662-9779
1662-9779
DOI:10.4028/www.scientific.net/SSP.317.400