金属有机骨架
密度泛函理论
固态核磁共振
材料科学
核磁共振波谱
化学物理
化学
纳米技术
计算化学
物理化学
核磁共振
物理
有机化学
吸附
作者
Wanling Peng,Fengqing Liu,Xianfeng Yi,Shugang Sun,Hui Shi,Hui Yu,Wei Chen,Xingxing Yu,Zhiqiang Liu,Yucai Qin,Lijuan Song,Anmin Zheng
标识
DOI:10.1021/acs.jpclett.2c02468
摘要
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.
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