Genesis and Stability of Hydronium Ions in Zeolite Channels

Wang, Meng; Jaegers, Nicholas R.; Lee, Mal-Soon; Wan, Chuan; Hu, Jian Zhi; Shi, Hui; Mei, Donghai; Burton, Sarah D.; Camaioni, Donald M.; Gutiérrez, Oliver Y.; Glezakou, Vassiliki-Alexandra; Rousseau, Roger; Wang, Yong; Lercher, Johannes A.

doi:10.1021/jacs.8b07969

Title: Genesis and Stability of Hydronium Ions in Zeolite Channels

Journal Article · Wed Jan 30 00:00:00 EST 2019 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.8b07969· OSTI ID:1507391

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Institute for Integrated Catalysis, Pacific Northwest National Laboratory, Richland, Washington 99354, United States
Institute for Integrated Catalysis, Pacific Northwest National Laboratory, Richland, Washington 99354, United States; Voiland School of Chemical Engineering and Bioengineering, Washington State University, Pullman, Washington 99163, United States
Institute for Integrated Catalysis, Pacific Northwest National Laboratory, Richland, Washington 99354, United States; Department of Chemistry and Catalysis Research Center, TU München, Lichtenbergstrasse 4, 85748 Garching, Germany

Zeolite-catalyzed reactions are profoundly altered by the presence of water changing the nature of the Brønsted acid site. High resolution solid-state NMR spectroscopy shows how water interacts with zeolite Brønsted acid sites converting them to hydrated hydronium ions over a wide range in temperature and thermodynamic activity of water. A signal at 9 ppm was observed at loadings of 2–9 water molecules per Brønsted acid site, and assigned to hydrated hydronium ions on the basis of chemical shift calculations and the observation of the signal after addition of HClO4. The intensity of 1H-29Si cross-polarization signal first increased and then decreased with increasing water chemical potential. This shows that the hydrogen bonds between water molecules and tetrahedrally coordinated aluminum in zeolite lattices weaken with the formation of hydronium ion-water clusters and increase the mobility of protons. Above 140 °C, however, fast proton exchange between bridging hydroxyl groups and water occur even in the presence of only one water molecule per acid site, suggesting that water acts at higher temperatures as a competitor for zeolite protons rather than as constituent of catalytically active hydronium ions. This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. Portions of the work were performed at the William R. Wiley Environmental Molecular Science Laboratory, a national scientific user facility sponsored by the DOE’s Office of Biological and Environmental Research located at Pacific Northwest National Laboratory, a multiprogram national laboratory operated for DOE by Battelle Memorial Institute. Addi-tional 1H MAS NMR spectra we acquired using a Bruker 600 MHz NMR spectrometer acquired with support from the US Department of Energy, Office of Science, office of Basic Energy Sciences (Pro-ject Number 66628).

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1507391

Report Number(s):: PNNL-SA-136963

Journal Information:: Journal of the American Chemical Society, Vol. 141, Issue 8; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

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Title: Genesis and Stability of Hydronium Ions in Zeolite Channels

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