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Quantum sieving in metal – organic frameworks / Dahuan Liu in Industrial & engineering chemistry research, Vol. 51 N° 1 (Janvier 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 1 (Janvier 2012) . - pp. 434–442 Titre : Quantum sieving in metal – organic frameworks : A computational study Type de document : texte imprimé Auteurs : Dahuan Liu, Auteur ; Wenjie Wang, Auteur ; Jianguo Mi, Auteur Année de publication : 2012 Article en page(s) : pp. 434–442 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Metal  organic  Hydrogen  Isotope Résumé : In this work, a systematic computational study was performed to investigate the quantum sieving in nine typical metal–organic frameworks (MOFs) for the separation of hydrogen isotope mixtures. The results show that Cu(F-pymo)2 and CPL-1 exhibit exceptional selectivity that is higher than other MOFs as well as other nanoporous materials such as carbon nanotubes, slit-shaped graphites, and zeolites studied so far. A concept named “quantum effective pore size” (QEPS) was proposed in this work, which can incorporate the effects of quantum sieving, and thus is temperature-dependent. On the basis of the new pore size, good correlations between pore size and selectivity can be established for the MOFs considered; particularly, they can explain the different selectivity performance of the two MOFs with highest selectivity at 40 and 77 K. This work indicates that MOFs are suitable candidates for the separation of hydrogen isotopes through quantum sieving. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie2006802 [article] Quantum sieving in metal – organic frameworks : A computational study [texte imprimé] / Dahuan Liu, Auteur ; Wenjie Wang, Auteur ; Jianguo Mi, Auteur . - 2012 . - pp. 434–442. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 1 (Janvier 2012) . - pp. 434–442 Mots-clés : Metal  organic  Hydrogen  Isotope Résumé : In this work, a systematic computational study was performed to investigate the quantum sieving in nine typical metal–organic frameworks (MOFs) for the separation of hydrogen isotope mixtures. The results show that Cu(F-pymo)2 and CPL-1 exhibit exceptional selectivity that is higher than other MOFs as well as other nanoporous materials such as carbon nanotubes, slit-shaped graphites, and zeolites studied so far. A concept named “quantum effective pore size” (QEPS) was proposed in this work, which can incorporate the effects of quantum sieving, and thus is temperature-dependent. On the basis of the new pore size, good correlations between pore size and selectivity can be established for the MOFs considered; particularly, they can explain the different selectivity performance of the two MOFs with highest selectivity at 40 and 77 K. This work indicates that MOFs are suitable candidates for the separation of hydrogen isotopes through quantum sieving. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie2006802