Simulation study of CO2 adsorption properties in small Zeolite Imidazolate Frameworks (Articolo in rivista)

Type
Label
  • Simulation study of CO2 adsorption properties in small Zeolite Imidazolate Frameworks (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1016/j.cplett.2013.06.062 (literal)
Alternative label
  • Rana, Malay Kumar; Suffritti, Giuseppe Baldovino; Demontis, Pierfranco; Masia, Marco (2013)
    Simulation study of CO2 adsorption properties in small Zeolite Imidazolate Frameworks
    in Chemical physics letters (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Rana, Malay Kumar; Suffritti, Giuseppe Baldovino; Demontis, Pierfranco; Masia, Marco (literal)
Pagina inizio
  • 99 (literal)
Pagina fine
  • 102 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 580 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 4 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • University of Sassari; Consorzio Interuniv Nazl Sci & Tecnol Mat INSTM; Consiglio Nazionale delle Ricerche (CNR) (literal)
Titolo
  • Simulation study of CO2 adsorption properties in small Zeolite Imidazolate Frameworks (literal)
Abstract
  • Applying first principles Born-Oppenheimer Molecular Dynamics and Grand Canonical Monte Carlo simulations, we investigated three prototype Zeolite Imidazolate Frameworks to assess the role of their electronic and structural details on CO2 adsorption. We found that the regions proximal to the linkers are the preferential adsorption sites of CO2. The uptake capacity at low pressures is related to the electrostatic interaction of the adsorbate with the crystal. At higher pressures, CO2 adsorption depends linearly on the surface areas and porosities of ZIFs. (C) 2013 Elsevier B.V. All rights reserved. (literal)
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