NMR Spectroscopy Reveals Adsorbate Binding Sites in the Metal–Organic Framework UiO-66(Zr)

Nandy, Aditya; Forse, Alexander C.; Witherspoon, Velencia J.; Reimer, Jeffrey A.

doi:10.1021/acs.jpcc.7b12628

Title: NMR Spectroscopy Reveals Adsorbate Binding Sites in the Metal–Organic Framework UiO-66(Zr)

Journal Article · 23 March 2018 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.7b12628 · OSTI ID:1464165

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^[1]; Reimer, Jeffrey A. ^[3]

Univ. of California, Berkeley, CA (United States). Dept. of Chemical and Biomolecular Engineering
Univ. of California, Berkeley, CA (United States). Dept. of Chemical and Biomolecular Engineering. Dept. of Chemistry. Berkeley Energy and Climate Inst.
Univ. of California, Berkeley, CA (United States). Dept. of Chemical and Biomolecular Engineering; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Division

In this paper, we assign ¹H and ¹³C NMR resonances emanating from acetone, methanol, and cyclohexane adsorbed inside the pores of UiO-66(Zr). These results are informed by density functional theory (DFT) calculations, which probe the role of two competing effects inside of the pore environment: (i) nucleus independent chemical shifts (NICSs) generated by ring currents in conjugated linkers and (ii) small molecule coordination to the metal-oxyhydroxy cluster. These interactions are found to perturb the chemical shift of in-pore adsorbate relative to ex-pore adsorbate (which resides in spaces between the MOF particles). Changes in self-solvation upon adsorption may also perturb the chemical shift. Our results indicate that cyclohexane preferentially adsorbs in the tetrahedral pores of UiO-66(Zr), while acetone and methanol adsorb at the Zr–OH moieties on the metal-oxyhydroxy clusters in a more complex fashion. Finally, this method may be used to probe molecular adsorption sites and material void saturation with selected adsorbates, and with further development may eventually be used to trace in-pore chemistry of MOF materials.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Gas Separations Relevant to Clean Energy Technologies (CGS); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); National Inst. of Health (NIH) (United States)

Grant/Contract Number:: AC02-05CH11231; SC0001015; DGE # 1106400; S10OD023532

OSTI ID:: 1464165

Journal Information:: Journal of Physical Chemistry. C, Vol. 122, Issue 15; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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