Density functional theory reveals promising thermoelectric performance and electrochemical properties in sodium-ion batteries, suggesting new cathode materials.
A density functional theory study was conducted to determine the physical and electrochemical characteristics of NaTM1/3Fe2/3O2–δ (TM=Ag, Nb, and W) compounds as an electrode material in sodium-ion batteries. The international crystallographic table classifies the crystal structure of pure NaFeO₂ and TM (Ag, Nb, W) substituted NaFeO₂ in a trigonal arrangement within the space group 164_P-3m1. The spin-polarized calculation of pure NaFeO₂ using the PBE-GGA approximation exhibits a band gap of 0.27 eV in the spin-down and 1.8 eV in the spin-up channels. On the other hand, metallic behavior is observed for both channels when TM (Ag, Nb, and W) are substituted. Electronic charge density calculations have been performed, and covalent bonds between TM (Ag, Nb, and W) and oxygen have been revealed. The BoltzTraP code is further employed to estimate the thermoelectric parameters, and the greatest ZT value of 0.213 is obtained for NaAg1/3Fe2/3O2–δ. NaFeO₂ has a greater capacity of 241.7 mAhg⁻¹ in electrochemical investigations, although intercalation voltage increases when TM (Ag, Nb, and W) are substituted. Among the explored cathode materials, NaNb1/3Fe2/3O2–δ has the highest intercalation voltage, 4.77 V. The results obtained may assist in creating cathode materials based on iron with superior electrochemical qualities in the future.
No takes yet. Share an insight, caveat, or question.
Ajmal et al. (2025) studied this question.
Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context: