Effects of Nickel/Manganese Variation on Na₂Mn_{3- z}Ni_zO₇for Sodium-Ion Battery Cathodes

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 (Na₂Mn_3-zNi_zO₇) 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, Na₂Mn_3-zNi_zO₇has 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 (Na₂Mn_3-zNi_zO₇) has the potential to be implemented as a cathode material in secondary batteries.