Combined Theoretical and Experimental Investigation of CO Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F12%3A10120338" target="_blank" >RIV/00216208:11310/12:10120338 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/12:00379245
Result on the web
<a href="http://dx.doi.org/10.1002/cphc.201100602" target="_blank" >http://dx.doi.org/10.1002/cphc.201100602</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/cphc.201100602" target="_blank" >10.1002/cphc.201100602</a>
Alternative languages
Result language
angličtina
Original language name
Combined Theoretical and Experimental Investigation of CO Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF
Original language description
The adsorption of CO in metalorganic framework CuBTC material is investigated by a combination of theoretical and experimental approaches. The adsorption enthalpy of CO on CuBTC determined experimentally to be -29 kJ?mol-1 at the zero-coverage limit is in very good agreement with the adsorption enthalpy calculated at the combined DFTab initio level with the periodic model. Calculations show that polycarbonyl complexes cannot be formed on regular coordinatively unsaturated sites in CuBTC. Experimental IRspectra of the CO probe molecule adsorbed in CuBTC are interpreted based on calculated CO stretching frequencies. Calculations show that long-range interactions are insignificant for the CO/CuBTC system and that this system can be accurately modeled with just a Cu2(HCOO)4 cluster model of the paddle wheel. The reliability of various methods for the description of CO interaction with the Cu2+ site in CuBTC is discussed based on the experimental results and accurate coupled-cluster calcul
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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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)<br>Z - Vyzkumny zamer (s odkazem do CEZ)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemphyschem : a European journal of chemical physics and physical chemistry
ISSN
1439-4235
e-ISSN
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Volume of the periodical
13
Issue of the periodical within the volume
2
Country of publishing house
GB - UNITED KINGDOM
Number of pages
8
Pages from-to
488-495
UT code for WoS article
000299637700013
EID of the result in the Scopus database
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