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Computational exploration of the gas adsorption on the iron tetracarboxylate metal-organic framework MIL-102

D. Damasceno Borges 1 M. Prakash 1 N.A. Ramsahye 1 P. Llewellyn 2 S. Surblé 3 P. Horcajada 3 C. Serre 3 G. Maurin 1
1 ENSCM - Ecole Nationale Supérieure de Chimie de Montpellier
2 MADIREL - Matériaux divisés, interfaces, réactivité, électrochimie
3 ILV - Institut Lavoisier de Versailles
Abstract : Density functional theory calculations have been combined with forcefield-based grand canonical Monte Carlo simulations to explore the adsorption of CO2, N-2, CH4 and H-2 on the small one-dimensional channel MIL-102, a naphthalene tetracarboxylate-based metal-organic framework (MOF) built up from a connection of trimers of trivalent iron. A detailed analysis is provided on the preferential arrangement of the confined adsorbates as well as the energetics of the host/guest interactions. The co-adsorption properties of this solid for the elimination of CO2 from hydrogen, natural and flue gases are then revealed. The so-predicted performances are further compared with those reported so far for a diverse series of MOFs.
Keywords : MOF carbon dioxide capture molecular simulation density functional theory Monte Carlo
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https://hal-amu.archives-ouvertes.fr/hal-01417363
Contributor : Laurence Tortet <>
Submitted on : Thursday, December 15, 2016 - 3:31:21 PM
Last modification on : Saturday, October 10, 2020 - 3:07:56 AM

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UNIV-AMU | CNRS | UVSQ | ILV | INC-CNRS | MADIREL | UNIV-PARIS-SACLAY

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D. Damasceno Borges, M. Prakash, N.A. Ramsahye, P. Llewellyn, S. Surblé, et al.. Computational exploration of the gas adsorption on the iron tetracarboxylate metal-organic framework MIL-102. Molecular Simulation, Taylor & Francis, 2015, 41 (16-17), pp.1357 - 1370. ⟨10.1080/08927022.2015.1030645⟩. ⟨hal-01417363⟩

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