Electrocatalysis is the most promising chemical approach to achieve sustainable and decentralized energy storage conversion/storage, de-carbonized chemical industries, and hydrogen economy. Realizing these approaches requires the development of active materials and electrocatalysts capable of driving the needed (electro)chemical reactions. One of the most important reactions is the the oxygen reduction reaction (ORR) which is a central electrocatalytic reaction in fuel cells and metal-air batteries, and synthesis of e.g. hydrogen peroxide. However, the prospects of ORR-based technologies are limited by the lack active, selective, and abundant electrocatalysts, and further catalyst development is required to realize large-scale ORR.
CompEL addresses this need by developing a holistic, detailed multiscale computational framework to address electrocatalytic reactions to disentangle the factors controlling ORR electrocatalysis. By 1) developing new theoretical and atomic-scale simulation methods to study ORR at the atomic level, and 2) combining these methods with experiments and multiscale models at different time- and length-scales we will 3) explain the performance of current ORR catalysts and predict new ones. More generally, CompEL will advance the theory and simulation of electrochemical reactions, and provide means to explain and design electrocatalytic systems.
