Informace o publikaci

Comment on “Database for CO2 Separation Performances of MOFs Based on Computational Materials Screening”



Rok publikování 2019
Druh Článek v odborném periodiku
Časopis / Zdroj ACS Applied Materials & Interfaces
Fakulta / Pracoviště MU

Středoevropský technologický institut

www DOI: 10.1021/acsami.8b15684
Klíčová slova metal-organic framework;gas separation;computational screening
Přiložené soubory
Popis The established criteria for identifying MOF vs non-MOF structures among what will soon be one million CSD entries and for applying scripts to remove “solvent” are very useful and effective. However, the procedure for removing “solvent” should be checked carefully for possible faults that could result in systems suffering from a loss of structural integrity or other deficiencies. Therefore, careful structural analysis is still needed to validate and scrutinize the final set of top MOF candidates, as demonstrated in this account. This procedure must include discarding all structures that lack structural integrity after “solvent” has been removed, reliable treatment of the coordinated “solvent” molecules, and justified treatment of the charge-compensating ions. In our opinion, the abovementioned types of structures should be removed from the list of promising materials because their numerical data are not conclusive.
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