Probing Cl adsorption at double step edges of Cu

The structure of stepped metal surfaces is important for metal deposition, electrocatalysis, and corrosion at electrode surfaces. Experimentally, metal steps have been observed to bunch, leading to a range of step types, but step structures beyond single steps have not yet been thoroughly studied.. Using density functional theory calculations, we examine the energetics and chloride binding configurations for multiple step-edge configurations, including double steps. This study offers insights that could inform the future design of halide-metal interfaces with implications for catalyst and corrosion-resistant material design.