Tanmay Sarkar

We simulate substitution of various elements (X = Be, Mg, Al, Ga, Si and Ti) for Co using first-principles density functional theory and predict changes in its electrochemical potential. While the electrochemical potential of LiCoO2 is enhanced with substitution of Be, Mg, Al and Ga for Co, an opposite effect is predicted of Si and Ti substitution.

Olivine silicates LiMSiO4 (where M = Mn, Fe, Co, and Ni) are promising candidates for the next generation of cathode materials for use in lithium ion batteries (LIB). Among these compounds, LiFeSiO4 is an attractive choice due to its low cost, environmental friendliness, high safety, and stability In this work, we use first-principles density functional theory-based calculations to determine the structural and electrochemical properties of olivine-type LiFeSiO4 and LiFe05M05SiO4 (where M = Mg or Al). 

Sodium-ion battery (NIB) cathode performance based on ammonium vanadate is demonstrated here as having 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.

A neural network based approach to predict high-voltage Li-ion battery cathode materials.This paper introduces the concept of using Artificial Neural Network (ANN)techniques for predicting electrochemical potential of cathode materials in combination with first-principles based quantum mechanical calculations. The proposed method can be used to predict the Lithium ion battery voltage if a new material is chosen as cathode.

Indigenisation of Lithium ion Battery Manufacturing A Techno-economic Feasibility Assessment