Lewis Acid Catalyzed Amide Bond Formation in Covalent Graphene-MOF Hybrids
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F23%3A00573682" target="_blank" >RIV/61388963:_____/23:00573682 - isvavai.cz</a>
Alternative codes found
RIV/61989592:15640/23:73620079 RIV/61989100:27640/23:10252632 RIV/61989100:27740/23:10252632
Result on the web
<a href="https://doi.org/10.1021/acs.jpcc.3c01821" target="_blank" >https://doi.org/10.1021/acs.jpcc.3c01821</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcc.3c01821" target="_blank" >10.1021/acs.jpcc.3c01821</a>
Alternative languages
Result language
angličtina
Original language name
Lewis Acid Catalyzed Amide Bond Formation in Covalent Graphene-MOF Hybrids
Original language description
Covalent hybrids of graphene and metal–organic frameworks (MOFs) hold immense potential in various technologies, particularly catalysis and energy applications, due to the advantageous combination of conductivity and porosity. The formation of an amide bond between carboxylate-functionalized graphene acid (GA) and amine-functionalized UiO-66-NH2 MOF (Zr6O4(OH)4(NH2-bdc)6, with NH2-bdc2– = 2-amino-1,4-benzenedicarboxylate and UiO = Universitetet i Oslo) is a highly efficient strategy for creating such covalent hybrids. Previous experimental studies have demonstrated exceptional properties of these conductive networks, including significant surface area and functionalized hierarchical pores, showing promise as a chemiresistive CO2 sensor and electrode materials for asymmetric supercapacitors. However, the molecular-level origin of the covalent linkages between pristine MOF and GA layers remains unclear. In this study, density functional theory (DFT) calculations were conducted to elucidate the mechanism of amide bond formation between GA and UiO-66-NH2. The theoretical calculations emphasize the crucial role of zirconium within UiO-66, which acts as a catalyst in the reaction cycle. Both commonly observed hexa-coordinated and less common hepta-coordinated zirconium complexes are considered as intermediates. By gaining detailed insights into the binding interactions between graphene derivatives and MOFs, strategies for tailored syntheses of such nanocomposite materials can be developed.
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
10402 - Inorganic and nuclear chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry C
ISSN
1932-7447
e-ISSN
1932-7455
Volume of the periodical
127
Issue of the periodical within the volume
31
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
15454-15460
UT code for WoS article
001018960800001
EID of the result in the Scopus database
2-s2.0-85164822895