Addressing the current demands of energy consumption requires a detailed knowledge of mechanistic aspects of electrochemical reactions in batteries, capacitors, fuel cells.
1. Modelling and developing rational design strategies of Electrical Energy Storage Systems (mainly Li, Na ion batteries), using First Principles simulations and Ab-initio Molecular Dynamics.
2. Studying phase stability, ion diffusion pathways and carrier mobilities along with host-guest interactions.
3. Designing descriptors for mapping structure-property relationships in electrodes and electrolytes.
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