Theory and Computation of Energy Materials (IEK-13)

Density-potential functional theory of electrocatalytic interfaces

We develop density-potential functional theory as a constant-potential, computationally efficient theoretical approach for mesoscale electrocatalytic interfaces.

Goal: The overarching objective is to develop a new theoretical approach of modelling electric double layers in electrocatalysis, which shall properly treat the grand-canonical nature of the electric double layer, describe electronic and electrostatic interactions in both solid and liquid phases on equal footing, and be computationally economic so that it can be applied to realistic systems such as nanoparticle-based electrocatalyst materials. Employing the model, we aspire to advance the molecular understanding of equilibrium and nonequilibrium double layer effects, to enable a targeted design of the double layer in electrocatalysis, and further to drive breakthroughs in fuel cell and electrolysis technologies.