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Simulation study of CO2 adsorption properties in small Zeolite Imidazolate Frameworks

Kumar Rana, Malay and Suffritti, Giuseppe Baldovino and Demontis, Pierfranco and Masia, Marco (2013) Simulation study of CO2 adsorption properties in small Zeolite Imidazolate Frameworks. Chemical Physics Letters, Vol. 580 , p. 99-102. ISSN 0009-2614. eISSN 1873-4448. Article.

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DOI: 10.1016/j.cplett.2013.06.062

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.

Item Type:Article
ID Code:9877
Status:Published
Refereed:Yes
Uncontrolled Keywords:Zeolite Imidazolate Frameworks (ZIFs), CO2 adsorption, Born–Oppenheimer Molecular Dynamics and Grand Canonical Monte Carlo simulations
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01-a Nuovi Dipartimenti dal 2012 > Chimica e Farmacia
Publisher:Elsevier
ISSN:0009-2614
eISSN:1873-4448
Deposited On:16 Jun 2014 10:47

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