Atomically dispersed 3d metal bimetallic dual-atom catalysts and classification of the structural descriptors

Solid atomic catalysts with well-defined and complex structures are believed to effectively bridge homogeneous and heterogeneous catalysis. Nonetheless, the current limited capacity of “precise engineering” in solid atomic catalysts has led to structural heterogeneity and thus unsatisfactory catalytic selectivity. Here, we show that late 3d metal cations, such as Co²⁺, Ni²⁺, Cu²⁺, and Zn²⁺, can be assembled to afford combinations of “dual atoms” within zeolitic micropores, and this clearly avoids issues like uncontrolled metal aggregation during synthesis. In this work, by the quantitative evaluation of the structural descriptors over a probe superoxide dismutation reaction, we demonstrate the unique synergistic advantage between (i) neighboring bimetallic active motifs, (ii) tertiary structure around the zeolitic support, and (iii) the local coordination environment. The identification and tunability of the structural descriptors shown in this work unravel a reliable approach to the precise engineering of next-generation solid dual-atom catalysts.