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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 (&lt;= 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

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10300 - Physical sciences

Result continuities

  • Project

  • 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

  • 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