Our research focuses on understanding the dynamic restructuring of metal surfaces under electrochemical conditions and its impact on catalytic activity, particularly in CO₂ electroreduction. Using a combination of first-principles calculations, global optimization techniques, and grand canonical density functional theory, we explore how electrode potential and adsorbates drive structural transformations in catalytic materials. These restructuring processes give rise to new active sites that govern reaction pathways and selectivity, challenging conventional assumptions about static catalyst surfaces. The integration of theoretical modeling with experimental insights provides a fundamental framework for decoding structure-activity relationships in electrocatalysis, offering new perspectives on catalyst stability, surface state dynamics, and the design of more efficient materials for energy conversion.
