Application of quantum mechanical methods in the design of electrode materials in lithium-ion and sodium-ion batteries

In this study, we introduce the fundamental parameters involved in the practical application of sodium-ion and lithium-ion batteries. We also describe the methods for calculating these parameters using computational methods. The process for obtaining the voltage range, adsorption energies, band gap energy, and diffusion barriers of lithium and sodium ions migration on the considered structures, is thoroughly explained. An electrode material with a low band gap energy, suitable voltage range, high theoretical storage capacity, and low diffusion barrier holds promise for use in an efficient battery.

Application of quantum mechanical methods in the design of electrode materials in lithium-ion and sodium-ion batteries Keywords:

Computational methods , Sodium-ion battery , Lithium-ion battery , diffusion barrier , DFT method