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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61388963:_____/13:00394212

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

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

Rok uplatnění

2013

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

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Svazek periodika

117

Číslo periodika v rámci svazku

21

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

11159-11167

Kód UT WoS článku

000319896700032

EID výsledku v databázi Scopus

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