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Adsorption of selected gases on metal-organic frameworks and covalent organic frameworks: A comparative grand canonical Monte Carlo simulation
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10.1063/1.4726255
/content/aip/journal/jap/111/11/10.1063/1.4726255
http://aip.metastore.ingenta.com/content/aip/journal/jap/111/11/10.1063/1.4726255

Figures

Image of FIG. 1.
FIG. 1.

Crystal structures of COF-105, COF-108, MOF-5, and MOF-177. Pink balls denote boron atoms, red balls for oxygen atoms, gray balls for carbon atoms, white balls for hydrogen atoms, yellow balls for silicon atoms, and blue balls for zinc atoms.

Image of FIG. 2.
FIG. 2.

Simulated and experimental adsorption isotherms of H2 in MOF-5 and MOF-177 at 298 K. The experimental values were taken from Refs. 32 and 9.

Image of FIG. 3.
FIG. 3.

Simulated adsorption isotherms of four gases: (a) H2, (b) CO, (c) NO, and (d) NO2, in the four nanoporous host materials (COF-105, COF-108, MOF-5, and MOF-177) at 298 K.

Image of FIG. 4.
FIG. 4.

H2 uptakes as function of (a) pore volume, and (b) accessible surface area at 100 bars and 298 K.

Image of FIG. 5.
FIG. 5.

Simulated isosteric heats of adsorption of (a) H2, (b) CO, (c) NO, and (d) NO2 in COF-105, COF-108, MOF-5, and MOF-177 frameworks at 298 K.

Tables

Generic image for table
Table I.

Mass density, pore size, surface area (SA), pore volume (VP), and free volume per unit cell for the crystalline COF-105, COF-108, MOF-5, and MOF-177.

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/content/aip/journal/jap/111/11/10.1063/1.4726255
2012-06-15
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Adsorption of selected gases on metal-organic frameworks and covalent organic frameworks: A comparative grand canonical Monte Carlo simulation
http://aip.metastore.ingenta.com/content/aip/journal/jap/111/11/10.1063/1.4726255
10.1063/1.4726255
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