Our new paper is out in Energy and Environmental Science! A huge congratulations to Adith RV!
Multi-scale modeling is like running an experiment with a computer. It generates enormous amounts of data, and the real challenge is interpreting the macroscopic observations and tracing them back to the microscopic phenomena that cause them. The payoff is control: every piece of physics lives in the model, so we can eventually pinpoint exactly what matters. In this work, our PhD student Adith Ramakrishnan Velmurugan built a multi-scale model to decipher electrochemical CO2 reduction in gas diffusion electrodes (GDEs). By coupling a first-principles kinetic model — one that captures adsorbate–adsorbate interactions — with a full mass-transport model of the GDE, we identified the design parameters that actually govern product selectivity.
Two stood out: the electrochemical surface area of the catalyst and the porosity of the catalyst substrate. Getting these right is decisive for steering which products the electrode makes. It’s a step toward multi-scale engineering of complex energy systems — designing them from the physics up.
