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ADSORPTION EQUILIBRIUM OF NITROGEN DIOXIDE IN POROUS MATERIALS

Abstract

The effect of confinement on the equilibrium reactive system containing nitrogen dioxide and dinitrogen tetroxide is studied by molecular simulation and the reactive Monte Carlo (RxMC) approach. Bulk-phase reaction was successfully reproduced and five all-silica zeolites (i.e. FAU, FER, MFI, MOR, and TON) with different topologies were selected to study their adoption behavior. Dinitrogen tetroxide showed stronger affinity than nitrogen dioxide in all zeolites due to size effects, but exclusive adsorption sites in MOR allowed the adsorption of nitrogen dioxide with no competition at these sites. From the study of adsorption isotherms and isobars of the reacting mixture, confinement enhanced the formation of dimers in the full range of pressure and temperature, finding the largest deviations from bulk fractions at low temperature and high pressure. Channel size and shape of the zeolite have a noticeable influence on dinitrogen tetroxide formation, being more important in MFI, closely followed by TON and MOR, and finally FER and FAU. Preferential adsorption sites in MOR lead to an unusual strong selective adsorption towards nitrogen dioxide, demonstrating that the topological structure has a crucial influence on the composition of the mixture and must be carefully considered in systems containing nitrogen dioxide,

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Publication details

The article was accepted on 18 Dec 2017 and first published on 05 Jan 2018


Article type: Paper
DOI: 10.1039/C7CP08017D
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    ADSORPTION EQUILIBRIUM OF NITROGEN DIOXIDE IN POROUS MATERIALS

    I. Matito-Martos, A. Rahbari, A. Martin Calvo, D. Dubbeldam, T. J. Vlugt and S. Calero, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C7CP08017D

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