Transition Metal Oxides as Cathodes for Li-ion battery: Structure, stability and substitution effects
First–principles DFT simulations are computationally demanding but are reasonably accurate in predicting properties of battery cathode materials. Properties relevant to selection of cathode
material include electrochemical potential, structural stability, energy/power density and cycle life etc. Computational screening of materials speeds up the process of material discovery by
saving on costs of experiments and time. In addition, it helps in developing correlation between properties and structural and chemical aspects. Here we analyze some of these aspects for the
Rechargeable Sodium-Ion Battery: High-Capacity Ammonium Vanadate Cathode with Enhanced Stability at High Rate
A sodium-ion battery (NIB) cathode performance based on ammonium vanadate is demonstrated here as high capacity, long cycle life and good rate capability. The simple preparation process and morphology study enable us to explore this electrode as suitable NIB cathode. Furthermore, density functional theory (DFT) calculation is envisioned for the NH4V4O10 cathode and three possible sodium arrangements in the structure are depicted for the first time. Relevant NIB-related properties have been derived like average voltage, lattice constants and atomic coordinates etc.
Ab initio Simulations Of A Novel Sodium Superionic Conductor
In the current study, using first-principles simulations, we present a case for a novel composition: Na10GeP2S12 (NGPS), for application in room-temperature Na-S batteries.Solid electrolytes can enable safer and high-energy density batteries than liquid electrolytes .Sodium solid electrolytes can help in reducing the shuttling effect , which causes capacity loss in the newly emerging room-temperature Na-S batteries.