Structural and Acidic Characteristics of Multiple Zr Defect Sites in UiO-66 Metal–Organic Frameworks

• Published in: The journal of physical chemistry letters Vol. 13; no. 40; pp. 9295 - 9302
• Main Authors: Peng, Wen-Li, Liu, Fengqing, Yi, Xianfeng, Sun, Shugang, Shi, Hui, Hui, Yu, Chen, Wei, Yu, Xin, Liu, Zhiqiang, Qin, Yucai, Song, Lijuan, Zheng, Anmin
• Format: Journal Article
• Language: English
• Published: American Chemical Society 13.10.2022
• Subjects: Physical Insights into Chemistry, Catalysis, and Interfaces
• ISSN: 1948-7185; 1948-7185
• DOI: 10.1021/acs.jpclett.2c02468

Although defects are prevalent in metal–organic frameworks (MOFs) and usually play a crucial role in modulating their performance in various applications, detailed structural characterizations of various defects remain a challenging task mainly due to their disordered, heterogeneous, and local nature. In this work, by using solid-state nuclear magnetic resonance spectroscopy (SSNMR) techniques in conjunction with density functional theory (DFT) calculations, it is clearly elucidated that the trimethylphosphine (TMP)-assisted 31P NMR strategy is capable of greatly facilitating the qualitative and quantitative description of the detailed structural and acidic characteristics as well as the evolution process of various Zr defects with subtle distinctions in UiO-66 upon moderate thermal treatment, hence surpassing most conventional analytical techniques. These results offer a fundamental understanding of the defect chemistry in MOFs.