Design strategies for dual-atom and multi-atom catalysts: Unlocking synergistic interactions in carbon-based electrocatalysis

Carbon-based heteronuclear diatomic and multi-atomic catalysts (e.g., tri-atomic, quadri-atomic, and penta-atomic systems) have emerged as a promising class of materials capable of overcoming the scaling relationship limitations inherent to single-atom catalysts. These advanced catalysts exhibit unique advantages in catalyzing complex reactions involving multi-intermediate processes and proton-coupled electron transfer, offering enhanced activity, selectivity, and tunability. However, the fundamental interaction mechanisms between heteronuclear sites in dual-atom and multi-atom systems remain poorly understood, hindering their rational design. Moreover, conventional synthesis methods often lead to the aggregation of heteronuclear metal atoms, posing significant challenges for the precise structural control required for electrocatalytic applications in the future. This review provides a comprehensive analysis of recent breakthroughs in the field, focusing on the synergistic coupling interactions between diatomic and multi-atomic sites, emerging catalytic mechanism research methods, innovative synthesis strategies for heteronuclear catalysts, and the integration of high-throughput screening and machine learning with theoretical calculations to accelerate catalyst discovery. By elucidating the underlying principles governing these systems, we aim to establish robust design guidelines for heteronuclear diatomic and multi-atomic catalysts in energy conversion and environmental remediation. Furthermore, this review highlights future directions for unraveling catalytic mechanisms and developing scalable fabrication methods, paving the way for the next generation of advanced electrocatalysts.