The challenge for single-atom catalysts in various C—C cross coupling reaction exists in the development of solid supporting materials. It has been desired to find a supporting material designed in molecular level to anchor a single-atom catalyst and provide high degree of dispersion and substrate access in aqueous media. Here, we prepared discrete cages of metal-organic polyhedra anchoring single Pd atom (MOP-BPY(Pd)) and successfully performed a Suzuki-Miyaura cross coupling reaction with various substrates in aqueous media. It was revealed that each tetrahedral cage of MOP-BPY(Pd) has 4.5 Pd atoms on average and retained its high degree of dispersion up to 3 months in water. The coupling efficiencies of the Suzuki-Miyaura cross coupling reaction exhibited more than 90.0% for various substrates we have tested in the aqueous media, which is superior to those of the molecular Pd complex and metal-organic framework (MOF) anchoring Pd atoms. Moreover, MOP-BPY(Pd) was successfully recovered and recycled without performance degradation.

在固体载体材料的开发中，单原子催化剂在各种CC交叉偶联反应中面临的挑战。期望找到一种在分子水平上设计的载体材料，以固定单原子催化剂并在水性介质中提供高度的分散性和底物通道。在这里，我们制备了固定单个Pd原子（MOP-BPY（Pd））的金属有机多面体离散笼，并成功地在水性介质中与各种底物进行了Suzuki-Miyaura交叉偶联反应。结果表明，MOP-BPY（Pd）的每个四面体笼平均具有4.5 Pd原子，并且在水中的分散度长达3个月。我们在水性介质中测试的各种底物，铃木-宫浦交叉偶联反应的偶联效率均显示超过90.0％，它优于固定Pd原子的分子Pd配合物和金属有机骨架（MOF）。此外，MOP-BPY（Pd）已成功回收和再循环，而性能并未下降。