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Updated: Jun 9, 2025
Development of Heterogeneous Enantioselective Catalysts using Chiral Metal-Organic Frameworks MOFs
Published on: January 17, 2020
The catalytic performance of (ZrO) (n = 1-4, 12) clusters for Suzuki-Miyaura cross-coupling: a DFT study
Zhi-Chao Zhang1, Wen-Lu Wang1, Hai-Yan Zhong1
1Fujian Key Laboratory of Drug Target Discovery and Structural and Functional Research, Higher Educational Key Laboratory for Nano Biomedical Technology of Fujian Province, The School of Pharmacy, Fujian Medical University, Fuzhou, Fujian, 350122, People's Republic of China. sunwm@fjmu.edu.cn.
Abstract:
Superatoms are special clusters with similar physicochemical properties to individual atoms in the periodic table, which open up new avenues for exploring inexpensive catalysts. Given that the ZrO superatom possesses the same number of valence electrons as a Pd atom, the mechanisms of the Suzuki-Miyaura reaction catalyzed by (ZrO) (n = 1-4) clusters have been investigated and compared with the corresponding Pd (n = 1-4) species to explore superatom-based catalysts for the formation of C-C bonds via a density functional theory (DFT) study. It was interesting to find that the catalytic activities of (ZrO) (n = 1-4) towards the Suzuki-Miyaura reaction gradually improved as the cluster size increased. Therefore, to obtain more efficient catalysts, the catalytic activity of a well-designed (ZrO)12 nanocage towards this cross-coupling reaction has been further evaluated. Gratifyingly, this nanocage shows excellent catalytic performance for the considered coupling reaction, which is even comparable to that of the commonly used Pd catalyst and outperforms the corresponding Pd12 cluster. We hope this study can not only provide valuable guidance for the development of noble metal-like catalysts for C-C bond formation, but also expand the application of superatoms in the catalysis of organic reactions.
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