Stability of Single Atom Alloys Catalyst: A Theoretical and Experimental Perspective

Single-atom alloys (SAAs) catalysts, consisting of reactive metal atoms embedded within a less reactive metal host, have garnered significant attention due to their excellent catalytic activity, selectivity, and high atomic efficiency. However, at elevated temperatures, the migration and aggregation of single atoms can lead to catalyst deactivation. In operational environments, especially in the presence of oxidizing agents or reaction intermediates, surface reconstruction may further undermine the stability. The interaction between the doped metal atoms and the host metal surface is crucial for stabilizing single atoms and preventing aggregation. Despite substantial progress in this field, the factors influencing the stability of SAAs remain poorly understood. This review provides a timely and comprehensive overview of the key factors affecting the stability of SAAs, addressing both intrinsic structural stability and catalytic performance. Strategies to enhance SAAs stability, such as surface modification and optimization of the reaction conditions, are discussed in detail. Additionally, the roles of advanced characterization techniques and theoretical simulations in understanding SAAs stability and reaction mechanisms are explored. The review also highlights the challenges of scaling up SAAs for industrial applications and outlines future research directions for developing more stable and efficient SAAs. Overall, this work emphasizes the critical importance of stability for the practical application of SAAs catalysts from both theoretical and experimental perspectives.