This paper discusses the process of determining the energy density and electronic properties of sodium-ion batteries with nickel doping and the manganese-oxygen combination (Na2Mn3-zNizO7) using the density-functional theory calculation in Quantum Espresso software. These materials were chosen due to their abundance in nature as an alternative to overcome the limitations of lithium materials. Moreover, Na2Mn3-zNizO7has a similar structure to lithium-based batteries that have been widely used. The Na transfer process and activation energy were simulated, and the voltage and the electronic properties of the material were analyzed using first-principles calculation. This research shows that the material (Na2Mn3-zNizO7) has the potential to be implemented as a cathode material in secondary batteries.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films