Identification of the most active sites for tetrahydropyranylation in zeolites: MFI as a test case
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F20%3A10419830" target="_blank" >RIV/00216208:11310/20:10419830 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=ophXgqZC-q" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=ophXgqZC-q</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cattod.2019.08.017" target="_blank" >10.1016/j.cattod.2019.08.017</a>
Alternative languages
Result language
angličtina
Original language name
Identification of the most active sites for tetrahydropyranylation in zeolites: MFI as a test case
Original language description
Tetrahydropyranylation (THP) has been extensively studied experimentally with both Bronsted and Lewis acid-based catalysts, such as zeolites, considered. However, our atomic-level understanding of the underlying mechanisms of different types of catalytic sites remains limited, particularly regarding zeolites. Thus, we combined an experimental catalytic study with density functional theory (DFT) calculations to identify the active sites and corresponding reaction mechanism in MFI zeolite. Both experimental and computational data clearly show that Bronsted acid sites are more reactive than Lewis acid sites. Furthermore, calculated reaction barriers for Bronsted acid site catalysis (5 kcal mol(-1)) are much lower than those for the diffusion of bulky products in microporous channels (approximately 20 kcal mol(-1)). In full agreement with theoretical calculations, the results of Madon-Boudart test clearly show that the effect of diffusion on the H-MFI catalysts performance cannot be neglected even at low temperature. Therefore, the diffusion becomes the rate-determining step. Overall, our findings suggest that designing zeolites with improved THP catalysis performance requires focusing on acid zeolites with Bronsted acid sites of average strength with facilitated diffusion, e.g., due to auxiliary mesoporous system.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Catalysis Today
ISSN
0920-5861
e-ISSN
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Volume of the periodical
345
Issue of the periodical within the volume
April
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
10
Pages from-to
165-174
UT code for WoS article
000522039100019
EID of the result in the Scopus database
2-s2.0-85072537492