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

• 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
• ISSN: 21954356
• DOI: 10.1007/978-981-99-5946-4_23

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.