Mridula Dixit Bharadwaj

A first principle based study of the electrochemical properties of LiCoBO3 has been carried out. The theoretical energy density of LiMBO3 (M = Mn, Fe, Co) is comparable with the corresponding olivine phosphate. Low volume change during cycling gives it structural stability during full charging and discharging, hence making it a promising battery material. A 12.5% cation substitution with Mg, Mn, Ni, Cu and Zn was chosen to evaluate the electrochemical properties of the compounds.

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.

Electrolytes enable conduction of ions in a battery across the electrodes. One of the most important properties of an electrolyte material is its electrochemical window, which determines overall safety of the battery. Electrochemical window (also known as HOMO LUMO gap or bandgap) is calculated in the present work for polyethylene oxide (PEO) with different chemistries using a combination of Hartree-Fock and density functional theory (DFT) techniques. The aim is to study how the bandgap can be varied with different functional groups added to the polymer.

Sodium intercalation batteries might prove to be a viable alternative of lithium ion batteries, which is both expensive and in short supply due to unavailability of lithium .Renewable energy sources being crucial to India's energy future, there is a huge need to develop scalable and cost effective storage technology with earth abundant materials to provide load balancing. Moving from lithium to sodium ion intercalation materials, electrochemical properties change significantly and electrochemical potential of intercalation drops.

Using first-principles simulations, we predict a high-performance solid electrolyte with composition Na10GeP2S12 for use in sodium–sulfur (Na–S) batteries. The thermodynamic stability of its structure is established through determination of decomposition reaction energies and phonons, while Na-ionic conductivity is obtained using ab initio molecular dynamics at elevated temperatures.

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.

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Structural and kinetic behavior of lithium-vanadium-oxide (LixV3O8) cathode is studied as lithium-ion battery electrode. The morphology of LixV3O8is found to be nanoplates with nanorods as minor constituents.

The aim is to study how the bandgap can be varied with different functional groups added to the polymer. The calculations are initially compared with the corresponding experimental values for various sulfone compounds.The method is further extended to PEO functionalized with groups like OH, COOH, NH2,NP and(CH3)3Si to study how the bandgap can be engineered by varying the chemistry of the material.The aim is to study how the bandgap can be varied with different functional groups added to the polymer.