Spectroscopic Signatures of Internal Hydrogen Bonds of Bronsted-Acid Sites in the Zeolite H-MFI

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F23%3A10471051" target="_blank" >RIV/00216208:11310/23:10471051 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=fcTNKVxnF7" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=fcTNKVxnF7</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/anie.202303204" target="_blank" >10.1002/anie.202303204</a>

Result language
angličtina
Original language name
Spectroscopic Signatures of Internal Hydrogen Bonds of Bronsted-Acid Sites in the Zeolite H-MFI
Original language description
The location of Brønsted-acid sites (bridging OH groups, b-OH) at different crystallographic positions of zeolite catalysts influences their reactivity due to varying confinement. Selecting the most stable b-OH conformers at each of the 12 T-sites (T=Si/Al) of H-MFI, a representative set of 26 conformers is obtained which includes free b-OH groups pointing into the empty pore space and b-OH groups forming H-bonds across five- or six-membered rings of TO4 tetrahedra. Chemically accurate coupled-cluster-quality calculations for periodic models show that the strength of internal H-bonds and, hence, the OH bond length vary substantially with the framework position. For 11 of the 19 H-bonded b-OH groups examined, our predictions fall into the full width at half maximum range of the experimental signals at 3250 +/- 175 cm(-1) and 7.0 +/- 1.4 ppm which supports previously debated assignments of these signals to H-bonded b-OH sites.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/EF15_003%2F0000417" target="_blank" >EF15_003/0000417: Center for Advanced Materials: Design, Synthesis, and Applications</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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