An Integrated View of Multi-Step (photo)Electrocatalytic Reactions

Our views of (photo)electrocatalytic reactions and how they are influenced by their environments are strongly shaped by atomic-level theoretical studies that examine reaction pathways to identify the most probable routes, and by macro-level observations of current densities, Tafel plots, and product distributions. Connecting these two very different pictures via multiscale stochastic kinetics simulations provides a way to examine factors that influence reactivity, and predict how systems can be designed for improved efficiency and selectivity. This talk will focus on the role of thermal steps and local fluctuations at the catalytic site level in influencing reactivity, and discuss how these characteristics are manifested in experimental studies.