Zr6O8 Node-Catalyzed Butene Hydrogenation and Isomerization in the Metal–Organic Framework NU-1000

Hicks, Kenton E.; Rosen, Andrew S.; Syed, Zoha H.; Snurr, Randall Q.; Farha, Omar K.; Notestein, Justin M.

doi:10.1021/acscatal.0c03579

Title: Zr₆O₈ Node-Catalyzed Butene Hydrogenation and Isomerization in the Metal–Organic Framework NU-1000

Journal Article · Fri Dec 04 00:00:00 EST 2020 · ACS Catalysis

DOI:https://doi.org/10.1021/acscatal.0c03579· OSTI ID:1761195

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Northwestern Univ., Evanston, IL (United States)

Zirconium-based metal–organic frameworks (Zr-MOFs) have been increasingly studied over the past two decades as heterogeneous catalysts due to their synthetic tunability, well-defined nature, and chemical stability. In contrast to traditional zirconia-based heterogeneous catalysts, the community has assumed that Zr-MOFs are inert catalyst supports that do not participate directly in hydrocarbon transformations, such as olefin hydrogenation and isomerization. Here, we report that the Zr-MOF NU-1000 is capable of catalyzing olefin hydrogenation and isomerization, without any postsynthetic modifications, under a hydrogen atmosphere. We probe H₂ activation over the nodes of NU-1000 via spectroscopic and computational techniques revealing that H₂ dissociation can occur heterolytically across coordinatively unsaturated Zr sites and proximal hydroxide and μ3-oxo ligands. These results, along with catalytic experiments, suggest that H₂ activation results in node-supported zirconium hydrides capable of the hydrogenation and isomerization of 1-butene. When examining rate dependence on the partial pressure of H₂, we observe first-order dependence for hydrogenation and half-order dependence for isomerization. Half-order H₂ rate dependence is consistent with a mechanism where both fragments of cleaved H₂ are active for 1-butene isomerization, suggesting that heterolytic cleavage generates acidic protons resulting in parallel, acid-, and hydride-catalyzed isomerization pathways. In conclusion, this work shows that Zr-MOFs have more diverse reactivity than the current literature may suggest and opens possibilities for ways in which Zr-MOFs can be used as heterogeneous catalysts and supports.

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Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0012702; FG02-03ER15457; SC0001329; DGE-1842165; ACI-1548562

OSTI ID:: 1761195

Journal Information:: ACS Catalysis, Vol. 10, Issue 24; ISSN 2155-5435

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Metal−organic framework
olefin hydrogenation
olefin isomerization
heterogeneous catalysis
zirconium
hydrogen dissociation
hydrocarbons
oxides
catalysts
isomerization
hydrogenation

Title: Zr6O8 Node-Catalyzed Butene Hydrogenation and Isomerization in the Metal–Organic Framework NU-1000

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Title: Zr₆O₈ Node-Catalyzed Butene Hydrogenation and Isomerization in the Metal–Organic Framework NU-1000