Research Projects

This research aims to understand the mechanism of anionic redox in Silicon-Ion-Boiler (SIBs) and identify key factors influencing reversible/irreversible anionic redox in Na-rich cathode materials. The study will use Density Functional Theory (DFT) and state-of-the-art computational methods to identify efficient and cost-effective Na-rich layered-oxide-based cathode materials. The research will involve identifying ground-state structures, calculating voltage profiles, analyzing electronic structure, identifying descriptors for anionic redox, and validating machine learning models. The project will also use bootstrapping and cross-validation methods to avoid overfitting and ensure the accuracy of the models. The research will open new avenues in materials engineering, providing atomic-level insights into anionic redox in SIBs and developing guiding principles for stabilizing SIB at varying degrees of sodiation.