Gas adsorption and dynamics in Pillared Graphene Frameworks
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F18%3A10368809" target="_blank" >RIV/00216208:11320/18:10368809 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.micromeso.2017.08.034" target="_blank" >http://dx.doi.org/10.1016/j.micromeso.2017.08.034</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.micromeso.2017.08.034" target="_blank" >10.1016/j.micromeso.2017.08.034</a>
Alternative languages
Result language
angličtina
Original language name
Gas adsorption and dynamics in Pillared Graphene Frameworks
Original language description
Pillared Graphene Frameworks are a novel class of microporous materials made by graphene sheets separated by organic spacers. One of their main features is that the pillar type and density can be chosen to tune the material properties. In this work, we present a computer simulation study of adsorption and dynamics of H-2, CH4, CO2, N-2 and O-2 and binary mixtures thereof, in Pillared Graphene Frameworks with nitrogen-containing organic spacers. In general, we find that pillar density plays the most important role in determining gas adsorption. In the low-pressure regime (<= 10 bar) the amount of gas adsorbed is an increasing function of pillar density. At higher pressure the opposite trend is observed. Diffusion coefficients were computed for representative structures taking into account the framework flexibility that is essential for assessing the dynamical properties of the adsorbed gases. Good performance for the gas separation in CH4/H-2, CO2/F-2 and CO2/N-2 mixtures was found, with values comparable to those of metal organic frameworks and zeolites.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10300 - Physical sciences
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Microporous and Mesoporous Materials
ISSN
1387-1811
e-ISSN
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Volume of the periodical
257
Issue of the periodical within the volume
1
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
10
Pages from-to
222-231
UT code for WoS article
000418106600025
EID of the result in the Scopus database
2-s2.0-85028503699