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Computational study on the influences of framework charges on CO2 uptake in metal−organic frameworks / Chengcheng Zheng in Industrial & engineering chemistry research, Vol. 48 N° 23 (Décembre 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N° 23 (Décembre 2009) . - pp. 10479–10484 Titre : Computational study on the influences of framework charges on CO2 uptake in metal−organic frameworks Type de document : texte imprimé Auteurs : Chengcheng Zheng, Auteur ; Dahuan Liu, Auteur ; Qingyuan Yang, Auteur Année de publication : 2010 Article en page(s) : pp. 10479–10484 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Computational--Influences--Framework--Charges--CO2  Uptake--Metal-−Organic--Frameworks Résumé : This work involved a computational study to investigate the influences of framework charges on CO2 uptake in metal−organic frameworks (MOFs), in which a total of 20 MOFs with different topologies, pore sizes, and chemical characteristics were examined. The results showed that, at atmospheric pressure, the contribution of the framework charges is generally large, and a linear relationship with pore size was found, showing that, when the pore size is larger than 3.3 nm, the contribution becomes smaller than 10%. On the other hand, the framework charge contribution was found to decrease rapidly with increasing pressure and to become less than 10% at pressures higher than 2.0 MPa. This work shows that the framework charge contribution in MOFs cannot be ignored in computational screening of MOF materials for CO2 capture under low-pressure conditions, whereas at moderate operating pressures, the contribution can be ignored in large-scale prescreening such as in the natural gas upgrading process. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901000x [article] Computational study on the influences of framework charges on CO2 uptake in metal−organic frameworks [texte imprimé] / Chengcheng Zheng, Auteur ; Dahuan Liu, Auteur ; Qingyuan Yang, Auteur . - 2010 . - pp. 10479–10484. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 23 (Décembre 2009) . - pp. 10479–10484 Mots-clés : Computational--Influences--Framework--Charges--CO2  Uptake--Metal-−Organic--Frameworks Résumé : This work involved a computational study to investigate the influences of framework charges on CO2 uptake in metal−organic frameworks (MOFs), in which a total of 20 MOFs with different topologies, pore sizes, and chemical characteristics were examined. The results showed that, at atmospheric pressure, the contribution of the framework charges is generally large, and a linear relationship with pore size was found, showing that, when the pore size is larger than 3.3 nm, the contribution becomes smaller than 10%. On the other hand, the framework charge contribution was found to decrease rapidly with increasing pressure and to become less than 10% at pressures higher than 2.0 MPa. This work shows that the framework charge contribution in MOFs cannot be ignored in computational screening of MOF materials for CO2 capture under low-pressure conditions, whereas at moderate operating pressures, the contribution can be ignored in large-scale prescreening such as in the natural gas upgrading process. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901000x