22-30 July 2021
North-West University
Africa/Johannesburg timezone
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Density functional theory study of Ni doped NaMnO2 cathode material

29 Jul 2021, 15:00
Potchefstroom Campus (North-West University)

Potchefstroom Campus

North-West University

Oral Presentation Track F - Applied Physics Applied Physics


Tshifhiwa Steven Ranwaha (University of Venda)


Rechargeable sodium-ion batteries (SIBs) have attracted great attention for large-scale electric energy storage applications and smart grid owing to the abundance of Na resources and comparable performance with lithium-ion batteries. The use of organic electrode materials enables a sodium storage system with high energy/power density, metal-free, environmental friendliness, flexibility, lightweight, and cost-effectiveness, in this study Density functional theory (DFT) has been used to study the electronic (band structure & TDOS), Elastic properties and intercalation voltage of NaMnO2 doped with Ni.The generalized gradient approximation (GGA) was used in the scheme of Perdew-Burke Ernzerhof to describe the exchange -correlation function as implemented in the CASTEP package in material studio of BIOVIA. Our findings show that NaMnO2 possess high voltage window and a good reversible capacity. The elastic properties shows that NaMnO2 doped with Ni is stable, while the electronic properties shows that metallicity of NaMnO⁠2 gradually increases during Na extraction

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Primary author

Tshifhiwa Steven Ranwaha (University of Venda)


Ratshilumela Steve Dima (University of venda) Nnditshedzeni Eric Maluta (University of Venda) Rapela Maphanga (CSIR)

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