An Atomistic View of the Dynamic Behavior of Single Atom/Nanocluster Electrocatalytic Active Sites

Significant breakthroughs have recently been achieved in understanding how atomic centers alter their structural properties under potentiodynamic conditions, as well as the implications for controlling the activity and selectivity of important electrocatalytic reactions. To grasp the dynamic evolution of single and nanocluster active sites in multistep electrocatalytic reactions, it is essential to combine advanced in-situ techniques with theoretical approaches. This integration enables us to gain an unparalleled view of their dynamic behavior at the atomic level. In this perspective, a unique in-depth discussion of the latest advances in the dynamic structural evolution of single-atom and nanocluster-based materials for key multistep electrocatalytic reactions is presented. It elegantly explains their structural and electronic changes in local coordination environments during the electrocatalytic process. In particular, the roles of in-situ scanning/transmission electron microscopy and X-ray absorption spectroscopy, alongside molecular dynamics and machine learning techniques, are also discussed. Furthermore, future directions for understanding the dynamic nature of atomic electrocatalytic active sites are thoughtfully proposed.