Quantum-Theory Guided Battery Design

Argon-filled glovebox used to make coin cell batteries. The chemicals, mixers, hydraulic press, and more are labeled. — Argon-filled glovebox used to make batteries, with some items labeled.

We use quantum chemistry calculations to investigate the chemistry and electrochemical activity of novel sodium-sulfur and lithium-sulfur batteries. Starting from molecular structures, quantum chemistry uncovers new reaction mechanisms, which dictate the battery's electrochemical properties. To complement these calculations and explore different battery chemistries, we make and test coin cell batteries.