Data di Pubblicazione:
2014
Citazione:
Textural Properties of a Large Collection of Computationally Constructed MOFs and Zeolites / B.J. Sikora, R. Winnegar, D.M. Proserpio, R.Q. Snurr. - In: MICROPOROUS AND MESOPOROUS MATERIALS. - ISSN 1387-1811. - 186(2014), pp. 207-213.
Abstract:
Metal–organic frameworks (MOFs) are porous crystals with the potential to improve many industrial gas
adsorption and separations processes. Because MOFs are synthesized in a ‘‘building block’’ fashion and
can incorporate a wide range of organic linkers, an almost unlimited number of different MOFs are
possible. Here, we applied high-throughput computational analysis methods to 137,000 hypothetical
MOFs and calculated their geometric and adsorption properties. For every structure and its energy
minimized counterpart, we calculated the underlying net (framework topology), pore limiting diameter,
largest cavity diameter, accessible void volume, accessible surface area, as well as the Henry’s constant
and equilibrium loading of methane at 35 bar and 298 K. The analysis showed that these hypothetical
MOFs have a wide range of geometric properties but lack topological diversity. The analysis also provides
insights into the geometric method used to generate the hypothetical MOFs. Finally, we compared with
hypothetical zeolites, finding that for the materials analyzed here, the MOFs tend to be more texturally
diverse than the zeolites.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
Adsorption; Characterization; Metal-organic framework; Methane; Topology
Elenco autori:
B.J. Sikora, R. Winnegar, D.M. Proserpio, R.Q. Snurr
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