Abstract
Defects and inclusions in metal-organic frameworks (MOFs) have captured attention of the scientific community as a possible new source of interesting functionalities. Currently, little is known about how presence of defects and guest molecules affects adsorptive, catalytic, mechanical and other properties of a MOF crystal and there is a clear need for a comprehensive theoretical framework. In this article we offer several conceptual models of IRMOF-1 with defects and guest molecules and explore properties of these models using computational structure characterization methods and molecular simulation of argon adsorption at 78 K.
Original language | English |
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Journal | Dalton Transactions |
Early online date | 12 Oct 2015 |
DOIs | |
Publication status | Published - 12 Oct 2015 |