Zr6O8 Node-Catalyzed Butene Hydrogenation and Isomerization in the Metal–Organic Framework NU-1000
Abstract
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 moremore »
- Publication Date:
- Research Org.:
- Univ. of Minnesota, Minneapolis, MN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
- OSTI Identifier:
- 1761195
- Grant/Contract Number:
- SC0012702; FG02-03ER15457; SC0001329; DGE-1842165; ACI-1548562
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ACS Catalysis
- Additional Journal Information:
- Journal Volume: 10; Journal Issue: 24; Journal ID: ISSN 2155-5435
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Metal−organic framework; olefin hydrogenation; olefin isomerization; heterogeneous catalysis; zirconium; hydrogen dissociation; hydrocarbons; oxides; catalysts; isomerization; hydrogenation
Citation Formats
Hicks, Kenton E., Rosen, Andrew S., Syed, Zoha H., Snurr, Randall Q., Farha, Omar K., and Notestein, Justin M. Zr6O8 Node-Catalyzed Butene Hydrogenation and Isomerization in the Metal–Organic Framework NU-1000. United States: N. p., 2020.
Web. doi:10.1021/acscatal.0c03579.
Hicks, Kenton E., Rosen, Andrew S., Syed, Zoha H., Snurr, Randall Q., Farha, Omar K., & Notestein, Justin M. Zr6O8 Node-Catalyzed Butene Hydrogenation and Isomerization in the Metal–Organic Framework NU-1000. United States. https://doi.org/10.1021/acscatal.0c03579
Hicks, Kenton E., Rosen, Andrew S., Syed, Zoha H., Snurr, Randall Q., Farha, Omar K., and Notestein, Justin M. Fri .
"Zr6O8 Node-Catalyzed Butene Hydrogenation and Isomerization in the Metal–Organic Framework NU-1000". United States. https://doi.org/10.1021/acscatal.0c03579. https://www.osti.gov/servlets/purl/1761195.
@article{osti_1761195,
title = {Zr6O8 Node-Catalyzed Butene Hydrogenation and Isomerization in the Metal–Organic Framework NU-1000},
author = {Hicks, Kenton E. and Rosen, Andrew S. and Syed, Zoha H. and Snurr, Randall Q. and Farha, Omar K. and Notestein, Justin M.},
abstractNote = {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.},
doi = {10.1021/acscatal.0c03579},
journal = {ACS Catalysis},
number = 24,
volume = 10,
place = {United States},
year = {Fri Dec 04 00:00:00 EST 2020},
month = {Fri Dec 04 00:00:00 EST 2020}
}
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