Adsorption of Propane and Propylene on CuBTC Metal-Organic Framework: Combined Theoretical and Experimental Investigation

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F13%3A10134299" target="_blank" >RIV/00216208:11310/13:10134299 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/13:00394212
Result on the web
<a href="http://dx.doi.org/10.1021/jp401600v" target="_blank" >http://dx.doi.org/10.1021/jp401600v</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp401600v" target="_blank" >10.1021/jp401600v</a>

Result language
angličtina
Original language name
Adsorption of Propane and Propylene on CuBTC Metal-Organic Framework: Combined Theoretical and Experimental Investigation
Original language description
A combined experimental and theoretical investigation of propane and propylene adsorption in the metal-organic framework CuBTC is presented. The dependence of adsorption enthalpies on the adsorbed amount was determined by microcalorimetry up to 8 mmol g(-1) coverage (roughly C3Hn/Cu2+ ratio of 1.5). Trends observed experimentally were interpreted on the basis of accurate calculations carried out at the hybrid DFT-ab initio level. Three types of adsorption sites were identified; however, qualitatively different results were obtained for propane and propylene. Propane preferentially adsorbs at the cage center sites (-Delta H degrees = 43 kJ mol(-1)), followed by adsorption at the cage window sites (31 kJ mol(-1)), while the interaction with the coordinatively unsaturated sites (CUS) is relatively weak (24 kJ mol(-1)). On the contrary, propylene preferentially interacts with the CUS (56 kJ mol(-1)), while the adsorption at the cage center and cage window sites was found to be only 45 and
Czech name
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Czech description
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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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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

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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