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

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

Domains: Chemical Sciences; Material chemistry

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, 2015, 41 (16-17), pp.1357 - 1370. ⟨10.1080/08927022.2015.1030645⟩. ⟨hal-01417363⟩