Computational Quest for High-Performance Single-Atom Electrocatalysts and Beyond

Nanocatalysis holds immense promise for achieving significant breakthroughs in various fields. Among the most remarkable advancements are single-atom catalysts (SACs), renowned for their exceptional activity, selectivity, and stability. However, catalysts beyond SACs, such as dual-atom catalysts (DACs), have the potential to outperform SACs in specific reactions. In this talk, we will unveil our recent computational advancements in designing SACs and DACs based on two-dimensional nanosheets, specifically focusing on their application in crucial electrochemical reactions. Moreover, we will underscore the significance of emerging big-data techniques for the computational screening and design of such catalysts.