Počet záznamů: 1
Adsorption of Propane and Propylene on CuBTC Metal-Organic Framework: Combined Theoretical and Experimental Investigation
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SYSNO ASEP 0394212 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Adsorption of Propane and Propylene on CuBTC Metal-Organic Framework: Combined Theoretical and Experimental Investigation Tvůrce(i) Rubeš, M. (CZ)
Wiersum, A. D. (FR)
Llewellyn, P. L. (FR)
Grajciar, L. (CZ)
Bludský, Ota (UOCHB-X) RID, ORCID
Nachtigall, P. (CZ)Celkový počet autorů 6 Zdroj.dok. Journal of Physical Chemistry C. - : American Chemical Society - ISSN 1932-7447
Roč. 117, č. 21 (2013), s. 11159-11167Poč.str. 9 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova coordinatively unsaturated sites ; ab-initio calculations ; basis-set convergence ; molecular simulation ; CuBTC Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP ME10032 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy GBP106/12/G015 GA ČR - Grantová agentura ČR Institucionální podpora UOCHB-X - RVO:61388963 UT WOS 000319896700032 EID SCOPUS 84878353689 DOI https://doi.org/10.1021/jp401600v Anotace 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 34 kJ mol(-1), respectively. Due to the topology of CuBTC, lateral interactions are significantly more important among the adsorbates located at the cage center and cage window sites (populated in the case of propane) than among adsorbates at the CUS and cage center sites (populated in the case of propylene). Therefore, adsorption energies obtained for coverages above 6 mmol g(-1) of adsorbed amount were larger for propane than for propylene. Consequently, the presence of small cages makes the CuBTC MOF less suitable for propane/propylene separation than MOFs having the Cu2+ CUS but without small cages (e.g., CPO-27). Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Rok sběru 2014
Počet záznamů: 1