Single-Atom Based Metal-Organic Frameworks for Efficient C−S Cross-Coupling
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F25%3A00618929" target="_blank" >RIV/61388963:_____/25:00618929 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1002/asia.202401578" target="_blank" >https://doi.org/10.1002/asia.202401578</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/asia.202401578" target="_blank" >10.1002/asia.202401578</a>
Alternative languages
Result language
angličtina
Original language name
Single-Atom Based Metal-Organic Frameworks for Efficient C−S Cross-Coupling
Original language description
Single-atom-based Metal-Organic Frameworks (MOFs) hold great promising candidates for heterogeneous catalysis, demonstrating outstanding catalytic activity and exceptional product selectivity. This is attributed to their optimal atom utilization, high surface energy, and the presence of unsaturated coordination environments. Here in, we have developed a nickel single-atom catalyst (SAC) featuring Ni single atoms covalently attached to defect-engineered Zr-oxide clusters within the stable UiO-66 (Universitetet i Oslo) framework, synthesized via a straightforward solution impregnation method (denoted as UiO-66/Ni now onwards). The resulting UiO-66/Ni catalyst, with a uniform distribution of nickel single atoms, exhibits remarkable stability and demonstrates exceptional performance in C-S coupling reactions of various aryl thiols and aryl halides, yielding desired products with outstanding catalytic activity and selectivity, regardless of electron-donating or withdrawing substituents at room temperature and maintains robust stability even after six cycles. Advanced density functional theory calculations have been exploited to clarify the mechanism of C-S cross-coupling for examining the influence of substituents on the aromatic ring of aryl thiols through free energy profiles. The collaborative action of nickel single atoms and the defects of UiO-66 during the oxidative addition and reductive elimination steps facilitated the formation of energetically favorable C-S cross-coupling products. This study offers valuable insights for the development of enhanced single atom-based hybrid catalytic systems for heterogeneous coupling reactions.
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
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemistry-An Asian Journal
ISSN
1861-4728
e-ISSN
1861-471X
Volume of the periodical
20
Issue of the periodical within the volume
7
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
e202401578
UT code for WoS article
001391516500001
EID of the result in the Scopus database
2-s2.0-105002268521