Research Projects

Cost is a key factor in assessing material feasibility for battery technologies, particularly in industrial applications. In lithium-ion batteries (LIBs), the cathode alone contributes nearly 35% of the total cell cost. Commercial cathode materials like NMC (Nickel Manganese Cobalt) and NCA (Nickel Cobalt Aluminum) face cost limitations, while LFP (Lithium Iron Phosphate) cathodes are constrained by lower energy density. In this context, lithium- and manganese-rich (LMR) ((1-x) LiMO2. x. Li2MnO3; (M=Mn, Ni, Co)) cathodes are gaining attention due to their low-cost, high-energy density, and abundant raw material availability. Manganese, the second most abundant transition metal (TM) after iron, is inexpensive and widely available. High Mn content in LMR materials reduces reliance on costly elements like Co and Ni. The lithium-rich composition further enhances capacity by activating both oxygen redox and traditional TM redox mechanisms, resulting in high voltage and energy density. In India, this chemistry holds strategic value-India is a major producer of Mn with significant reserves, offering potential independence from critical imports such as Co from China. This makes LMR cathodes highly relevant to India’s electrification roadmap. However, for widespread commercialization, LMR cathodes must overcome the following key challenges: •Unresolved crystal structure (two-phase vs. solid-solution) •Oxygen redox instability •TM migration •Kinetic limitations. These challenges stem from atomistic processes, requiring atomic-scale investigation. This project addresses them through multiscale modelling using density functional theory (DFT), molecular dynamics (MD), and Monte Carlo (MC) simulations. Ground-state structures of LMR cathodes with varying compositions will be analysed via DFT. Key electrochemical properties—including voltage profiles, electronic conductivity, and Li-ion diffusion—will be explored. To understand redox mechanisms and structural evolution during delithiation, the study will track changes in electronic structure, oxygen redox activity, and geometry. Statistical sampling, MC, and DFT will together provide deep insight into performance-limiting factors and optimization pathways. The project will also explore doping strategies to enhance cathode performance, based on insights from pristine LMR systems. Interfacial stability with solid electrolytes will be evaluated via DFT and MD simulations. Computational predictions will be validated through cyclic voltammetry on co-precipitated samples at the coin cell level. The work will be carried out under the mentorship of Prof. Arun Venkatnathan (IISER Pune), in collaboration with Prof. Satishchandra Ogale and Dr. Amreen Bano (TCG-CREST). This integrated approach aims to deepen understanding of reversible oxygen redox and help overcome barriers to the commercial adoption of LMR cathodes as low-cost, high-energy-density materials for next-generation lithium-ion batteries.