Beyond lithium-ion batteries: A computational study on Na-S and Na-O batteries

Abstract

The first principle pseudopotential calculations based on the Perdew-Burke-Ernzerhof (PBE) form of generalized gradient approximation (GGA) within density functional theory (DFT) has been utilized to investigate the stabilities of insoluble discharge products of oxygen and sulphur in the Na-O and Na-S batteries. Their structural, mechanical and electronic properties were determined. The lattice parameters were well reproduced and agree with the available experimental data. The heats of formation predict that all structures are generally stable and Na2S has the lowest value. The elastic constants suggest that all the structures are mechanically stable which in good agreement with the calculated phonon dispersions.