Ab initio study on structural properties of nafeso4oh cathode material for rechargeable sodium ion battery

• Published in: Solid State Phenomena
• Main Author: Aqeel I.; Fadhlul Wafi B.; Mohamad Fariz M.T.; Oskar Hasdinor H.; Ab Malik Marwan A.; Muhd Zu Azhan Y.
• Format: Conference paper
• Language: English
• Published: Trans Tech Publications Ltd 2021
• 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

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.