Engineering Local Coordination and Electronic Structures of Dual-Atom Catalysts

Heterogeneous dual-atom catalysts (DACs), defined by atomically precise and isolated metal pairs on solid supports, have garnered significant interest in advancing catalytic processes and technologies aimed at achieving sustainable energy and chemical production. DACs present board opportunities for atomic-level structural and property engineering to enhance catalytic performance, which can effectively address the limitations of single-atom catalysts, including restricted active sites, spatial constraints, and the typically positive charge nature of supported single metal species. Despite the rapid progress in this field, the intricate relationship between local atomic environments and the catalytic behavior of dual-metal active sites remains insufficiently understood. This review highlights recent progress and major challenges in this field. We begin by discussing the local modulation of coordination and electronic structures in DACs and its impact on catalytic performance. Through specific case studies, we demonstrate the importance of optimizing the entire catalytic ensemble to achieve efficient, selective, and stable performance in both model and industrially relevant reactions. Additionally, we also outline future research directions, emphasizing the challenges and opportunities in synthesis, characterization, and practical applications, aiming to fully unlock the potential of these advanced catalysts.