Defying the oxidative-addition prerequisite in cross-coupling through artful single-atom catalysts

Jiwei Shi, Gang Wang, Duanshuai Tian, Xiao Hai (), Rongwei Meng, Yifan Xu, Yu Teng, Lu Ma, Shibo Xi, Youqing Yang, Xin Zhou, Xingjie Fu, Hengyu Li, Qilong Cai, Peng He, Huihui Lin, Jinxing Chen, Jiali Li, Jinghan Li, Qian He, Quan-Hong Yang, Jun Li, Dongshuang Wu (), Yang-Gang Wang (), Jie Wu () and Jiong Lu ()
Additional contact information
Jiwei Shi: National University of Singapore
Gang Wang: Shenzhen
Duanshuai Tian: National University of Singapore
Xiao Hai: Peking University
Rongwei Meng: National University of Singapore
Yifan Xu: Nanyang Technological University
Yu Teng: National University of Singapore
Lu Ma: National Synchrotron Light Source II Brookhaven National Lab Upton
Shibo Xi: 1 Pesek Road Jurong Island
Youqing Yang: National University of Singapore
Xin Zhou: National University of Singapore
Xingjie Fu: National University of Singapore
Hengyu Li: National University of Singapore
Qilong Cai: National University of Singapore
Peng He: National University of Singapore
Huihui Lin: National University of Singapore
Jinxing Chen: National University of Singapore
Jiali Li: National University of Singapore
Jinghan Li: Suzhou University of Science and Technology
Qian He: National University of
Quan-Hong Yang: Binhai New City
Jun Li: Shenzhen
Dongshuang Wu: Nanyang Technological University
Yang-Gang Wang: Shenzhen
Jie Wu: National University of Singapore
Jiong Lu: National University of Singapore

Nature Communications, 2025, vol. 16, issue 1, 1-12

Abstract: Abstract Heterogeneous single-atom catalysts (SACs) have gained significant attention for their maximized atom utilization and well-defined active sites, but they often struggle with multi-stage organic cross-coupling reactions due to limited coordination space and reactivity. Here, we report an “anchoring-borrowing” strategy combined facet engineering to develop artful single-atom catalysts (ASACs) through anchoring foreign single atoms onto specific facets of the non-innocent reducible carriers. ASACs exhibit adaptive coordination, effectively bypassing the oxidative-addition prerequisite for bivalent elevation at a single metal site in both homogenous and heterogeneous cross-couplings. For example, Pd1-CeO2(110) ASAC exhibits unparalleled activity in coupling with more accessible aryl chlorides, and challenging heterocycles, outperforming traditional catalysts with a remarkable turnover number of 45,327,037. Mechanistic studies reveal that ASACs leverage dynamic structural changes, with reducible carriers acting as electron reservoirs, significantly lowering reaction barriers. Furthermore, ASACs enable efficient synthesis of biologically significant compounds, drug intermediates, and active pharmaceutical ingredients (APIs) through a scalable high-speed circulated flow synthesis, underscoring great potential for sustainable fine chemical manufacturing.

Date: 2025
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DOI: 10.1038/s41467-025-58579-8

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