HAL will be down for maintenance from Friday, June 10 at 4pm through Monday, June 13 at 9am. More information
Skip to Main content Skip to Navigation
Journal articles

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
Document type :
Journal articles
Complete list of metadata
https://hal-amu.archives-ouvertes.fr/hal-01417363
Contributor : Laurence Tortet Connect in order to contact the contributor
Submitted on : Thursday, December 15, 2016 - 3:31:21 PM
Last modification on : Tuesday, December 14, 2021 - 8:34:02 AM

Identifiers

Collections

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

Citation

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⟩

Export

BibTeX TEI DC DCterms EndNote Datacite

Share

Metrics

Record views

35