Electronic and Electrochemical Properties of Novel Cathode Material NaFeSO4OH by First-Principle Calculations

Electronic and Electrochemical Properties of Novel Cathode Material NaFeSO4OH by First-Principle Calculations

We reported first-principle calculations on the structural and electronic properties of layered sodium iron(II) hydroxysulfate, NaFeSO4OH as a potential cathode for sodium-ion battery. Layered NaFeSO4OH was virtually derived from the experimentally reported layered LiFeSO4OH by replacing Li with Na....

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Published in:Lecture Notes in Mechanical Engineering
Main Author: Idrus A.; Badrudin F.W.; Shaffee S.N.A.; Hassan O.H.; Sazman F.N.; Zaki N.H.M.; Zolkiffly M.Z.; Ali A.M.M.; Ahmad S.I.; Baharom R.; Taib M.F.M.; Zu Azhan Yahya M.
Format: Conference paper
Language:English
Published: Springer Science and Business Media Deutschland GmbH 2024
Online Access:https://www.scopus.com/inward/record.uri?eid=2-s2.0-85188711085&doi=10.1007%2f978-981-99-5946-4_23&partnerID=40&md5=9d56707c1df7f2cd0152bb52cf77db6e
id 2-s2.0-85188711085
spelling 2-s2.0-85188711085
Idrus A.; Badrudin F.W.; Shaffee S.N.A.; Hassan O.H.; Sazman F.N.; Zaki N.H.M.; Zolkiffly M.Z.; Ali A.M.M.; Ahmad S.I.; Baharom R.; Taib M.F.M.; Zu Azhan Yahya M.
Electronic and Electrochemical Properties of Novel Cathode Material NaFeSO4OH by First-Principle Calculations
2024
Lecture Notes in Mechanical Engineering


10.1007/978-981-99-5946-4_23
https://www.scopus.com/inward/record.uri?eid=2-s2.0-85188711085&doi=10.1007%2f978-981-99-5946-4_23&partnerID=40&md5=9d56707c1df7f2cd0152bb52cf77db6e
We reported first-principle calculations on the structural and electronic properties of layered sodium iron(II) hydroxysulfate, NaFeSO4OH as a potential cathode for sodium-ion battery. Layered NaFeSO4OH was virtually derived from the experimentally reported layered LiFeSO4OH by replacing Li with Na. A redox voltage of 3.00 V was computed along with the theoretical capacity of 140 mAh/g, yielding an energy density of 420 Wh/kg. The electronic band gap is predicted to be similar to the Li counterpart of the material. This material has some valuable positive attributes, including high capacity and energy density, sturdy host structure as well as being made up of abundant elements. © Institute of Technology PETRONAS Sdn Bhd (Universiti Teknologi PETRONAS) 2024.
Springer Science and Business Media Deutschland GmbH
21954356
English
Conference paper
author Idrus A.; Badrudin F.W.; Shaffee S.N.A.; Hassan O.H.; Sazman F.N.; Zaki N.H.M.; Zolkiffly M.Z.; Ali A.M.M.; Ahmad S.I.; Baharom R.; Taib M.F.M.; Zu Azhan Yahya M.
spellingShingle Idrus A.; Badrudin F.W.; Shaffee S.N.A.; Hassan O.H.; Sazman F.N.; Zaki N.H.M.; Zolkiffly M.Z.; Ali A.M.M.; Ahmad S.I.; Baharom R.; Taib M.F.M.; Zu Azhan Yahya M.
Electronic and Electrochemical Properties of Novel Cathode Material NaFeSO4OH by First-Principle Calculations
author_facet Idrus A.; Badrudin F.W.; Shaffee S.N.A.; Hassan O.H.; Sazman F.N.; Zaki N.H.M.; Zolkiffly M.Z.; Ali A.M.M.; Ahmad S.I.; Baharom R.; Taib M.F.M.; Zu Azhan Yahya M.
author_sort Idrus A.; Badrudin F.W.; Shaffee S.N.A.; Hassan O.H.; Sazman F.N.; Zaki N.H.M.; Zolkiffly M.Z.; Ali A.M.M.; Ahmad S.I.; Baharom R.; Taib M.F.M.; Zu Azhan Yahya M.
title Electronic and Electrochemical Properties of Novel Cathode Material NaFeSO4OH by First-Principle Calculations
title_short Electronic and Electrochemical Properties of Novel Cathode Material NaFeSO4OH by First-Principle Calculations
title_full Electronic and Electrochemical Properties of Novel Cathode Material NaFeSO4OH by First-Principle Calculations
title_fullStr Electronic and Electrochemical Properties of Novel Cathode Material NaFeSO4OH by First-Principle Calculations
title_full_unstemmed Electronic and Electrochemical Properties of Novel Cathode Material NaFeSO4OH by First-Principle Calculations
title_sort Electronic and Electrochemical Properties of Novel Cathode Material NaFeSO4OH by First-Principle Calculations
publishDate 2024
container_title Lecture Notes in Mechanical Engineering
container_volume
container_issue
doi_str_mv 10.1007/978-981-99-5946-4_23
url https://www.scopus.com/inward/record.uri?eid=2-s2.0-85188711085&doi=10.1007%2f978-981-99-5946-4_23&partnerID=40&md5=9d56707c1df7f2cd0152bb52cf77db6e
description We reported first-principle calculations on the structural and electronic properties of layered sodium iron(II) hydroxysulfate, NaFeSO4OH as a potential cathode for sodium-ion battery. Layered NaFeSO4OH was virtually derived from the experimentally reported layered LiFeSO4OH by replacing Li with Na. A redox voltage of 3.00 V was computed along with the theoretical capacity of 140 mAh/g, yielding an energy density of 420 Wh/kg. The electronic band gap is predicted to be similar to the Li counterpart of the material. This material has some valuable positive attributes, including high capacity and energy density, sturdy host structure as well as being made up of abundant elements. © Institute of Technology PETRONAS Sdn Bhd (Universiti Teknologi PETRONAS) 2024.
publisher Springer Science and Business Media Deutschland GmbH
issn 21954356
language English
format Conference paper
accesstype
record_format scopus
collection Scopus
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