Metal organic frameworks (MOFs) based catalysts were synthesized and applied to important chemical reactions. Among these MOFs catalysts, metal nanoparticles encapsulated MOFs have attracted lots of interests since the metal nanoparticles could be well dispersed in the well-ordered nanopores (less than 2 nm) of MOFs. The interplay between the frameworks and metal nanoparticles makes MOF-supported metal clusters interesting as possible catalysts. However, it is unclear how the frameworks affect the structure and stability of the encapsulated metal clusters, which is important to understand the reaction mechanism on catalysis reaction. Herein, we report the structures and formation of small metal clusters inside the framework of UiO-66(-NH2). We found that different functional groups affect the structures of the nanoparticles in the MOFs. In addition, the density functional theory based calculations indicate that different metal clusters were stabilized at different pores inside the UiO-66(-NH2). Besides, appropriate catalysis model (Pdn@UiO-66-NH2) was adopted to compute the reaction pathway for the hydrogenation of 2,3,5-trimethylbenzoquinone and the reaction mechanism was investigated. The composite of Pd nanoparticle encapsulated UiO-66-NH2 was synthesized and studied for its applications on the hydrogenation of 2,3,5-trimethylbenzoquinone. The catalyst was found to have very high activity and the theoretical results well explain the experiments.

Understanding the structures and reaction mechanism of the metal nanoparticle encapsulated UiO-66(-NH2)

253rd National Meeting (2017)

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