Assessing the local structure and stability of Pd-based single-atom catalysts in C-C cross coupling reactions by operando XAS

Single-Atom Catalysts (SACs) contain active metal species as isolated single atoms stabilized by suitable supports, and they have become popular due to their excellent activity, selectivity and applicability in many processes, including selective coupling reactions. Despite recent developments, SACs action mechanism is poorly understood, but investigating the interplay between electronic properties and local structure of SACs active sites during catalysis is essential to enhance their performance. The proposed operando XAS measurements will exploit the liquid-phase C-C coupling of iodobenzene to biphenyl as a model reaction to elucidate the molecular mechanisms leading to changes in oxidation state and coordinative environment in SACs. These results will provide insights into the reaction conditions favoring the aggregation of carbon nitride-supported Pd single atoms and contribute to the development of mechanistic models predicting SACs behavior in C-C coupling conditions.