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Cited by 586

The DOI matches its Crossref record; 60 of the 60 references it cites were found in a registry or an index.

Catalysis of Transesterification by a Nonfunctionalized Metal−Organic Framework: Acido-Basicity at the External Surface of ZIF-8 Probed by FTIR and ab Initio Calculations

Chizallet, Céline, Lazare, Sandrine, Bazer-Bachi, Delphine, Bonnier, Fabien, Lecocq, Vincent, Soyer, Emmanuel, Quoineaud, Anne-Agathe, Bats, Nicolas·2010·Journal of the American Chemical Society
DOI 10.1021/ja103365s
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Abstract

The zeolite imidazolate framework ZIF-8 is shown for the first time to be able to catalyze transesterification of vegetable oil with significant activity. Rationalization of this behavior at the atomic scale is provided by combining CO adsorption monitored by FTIR and DFT calculations (clusters and periodic models). We demonstrate that the acido-basic sites are located at the external surface of the material or at defects, but not in the microporosity of ZIF-8. A great variety of sites are found the surface: OH and NH groups, hydrogenocarbonates, low-coordinated Zn atoms, and free N(-) moieties belonging to linkers. Their proportions depend on the operating conditions (temperature and pressure). The acido-basicity of the surface is then probed by adsorption of CO at low temperature. In parallel, the species present are mapped by DFT calculations combined with a thermodynamic model. An assignment of the CO region of the FTIR spectra can thus be proposed. The complex infrared spectrum is attributed to the coexistence of classical C-adducts of CO with acid sites and other modes on basic sites (O-adducts and side-on adducts). Adsorption energies and CO frequency shifts show that some strong Lewis sites exist (in particular Zn(II) species), as well as strong Brønsted acid sites (NH groups), together with basic sites (OH groups and N(-) moieties). By calculating the co-adsorption of a model ester (methyl acetate) and methanol, we show the prevailing role of Zn(II) species as acid sites, combined with N(-) moieties and OH groups as basic ones, in determining the catalytic properties of ZIF-8. This work opens new perspectives on the use of MOFs in catalysis and, more generally, on the properties of their external surface.

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Metadata

Authors
Chizallet, C., Lazare, S., Bazer-Bachi, D., Bonnier, F., Lecocq, V., Soyer, E., Quoineaud, A.-A., & Bats, N.
Venue
Journal of the American Chemical Society
Publisher
American Chemical Society (ACS)
Published
2010-08-17
Volume
132
Issue
35
Pages
12365-12377
ISSN
  • 0002-7863 (ISSN-L)
  • 1520-5126
DOI
10.1021/ja103365s
OpenAlex
W1988625937
Cited by
586
References
60
FWCI
14.38
Type
journal article
Language
en
Open access
closed

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