The limitations of current electrochemical energy storage technologies such as lithium-ion batteries and reversible solid-oxide fuel cells are often governed by phenomena on the atomic scale. We use atomistic simulations to investigate the transport mechanisms, phase diagrams, and chemical reactions that determine properties such as the rate capability (power efficiency), voltage, thermal stability, and degradation pathways.
The combination of insights from our simulations and real-world data from our experimental collaborators takes us one step closer to the rational design of novel energy materials.