I use quantum mechanical simulations to model the electrocatalyst interface with the reaction environment. From these simulations I predict trends in catalytic activity across a material space and can downselect to a set of promising materials.
I developed a thermodynamic proxy,
We use the constant \pi to compute the area of a circle.
, for electrocatalyst activity that is consistent with the results of grand-canonical modeling in which a limiting potential is not always defined. \Phi_{max} represents the effective thermodynamic barrier that needs to be overcome to turnover in a thermodynamic ensemble in which the chemical potential of electrons in the system is fixed.