Computational design of (electro-)catalysts

Catalysts are crucial in energy conversion technologies, and electrocatalysts directly allow the interconversion of electrical and chemical energy carriers. Here, I will discuss atomistic approaches to describe and design catalyst materials from a computational framework. We have recently developed techniques to control the workfunction (and thus, the potential) of simulations in a "Solvated Jellium" approach. We will show how this allows for the inclusion of reaction barriers and the direct deduction of electrocatalytic mechanisms. We will use this to explain the unique reactivity of Pt that has not been accessible from a traditional "volcano plot" approach, and shed insights for the design of earth-abundant materials with high activities.