Molecular identification and quantification of defect sites in metal-organic frameworks with NMR probe molecules

Jinglin Yin, Zhengzhong Kang, Yao Fu, Weicheng Cao, Yiran Wang, Hanxi Guan, Yu Yin, Binbin Chen, Xianfeng Yi, Wei Chen, Wei Shao, Yihan Zhu, Anmin Zheng, Qi Wang and Xueqian Kong ()
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Jinglin Yin: Zhejiang University
Zhengzhong Kang: Zhejiang University
Yao Fu: Zhejiang University
Weicheng Cao: Zhejiang University
Yiran Wang: Zhejiang University
Hanxi Guan: Zhejiang University
Yu Yin: Zhejiang University
Binbin Chen: Zhejiang University
Xianfeng Yi: Chinese Academy of Sciences
Wei Chen: Chinese Academy of Sciences
Wei Shao: Zhejiang University of Technology
Yihan Zhu: Zhejiang University of Technology
Anmin Zheng: Chinese Academy of Sciences
Qi Wang: Zhejiang University
Xueqian Kong: Zhejiang University

Nature Communications, 2022, vol. 13, issue 1, 1-9

Abstract: Abstract The defects in metal-organic frameworks (MOFs) can dramatically alter their pore structure and chemical properties. However, it has been a great challenge to characterize the molecular structure of defects, especially when the defects are distributed irregularly in the lattice. In this work, we applied a characterization strategy based on solid-state nuclear magnetic resonance (NMR) to assess the chemistry of defects. This strategy takes advantage of the coordination-sensitive phosphorus probe molecules, e.g., trimethylphosphine (TMP) and trimethylphosphine oxide (TMPO), that can distinguish the subtle differences in the acidity of defects. A variety of local chemical environments have been identified in defective and ideal MOF lattices. The geometric dimension of defects can also be evaluated by using the homologs of probe molecules with different sizes. In addition, our method provides a reliable way to quantify the density of defect sites, which comes together with the molecular details of local pore environments. The comprehensive solid-state NMR strategy can be of great value for a better understanding of MOF structures and for guiding the design of MOFs with desired catalytic or adsorption properties.

Date: 2022
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DOI: 10.1038/s41467-022-32809-9

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