A first principle evaluation of the adsorption mechanism and stability of volatile organic compounds into NaY zeolite

Hessou, Etienne P., Jabraoui, Hicham, Hounguè, M. T. Alice Kpota, Mensah, Jean-Baptiste, Pastore, Mariachiara and Badawi, Michael 2019, A first principle evaluation of the adsorption mechanism and stability of volatile organic compounds into NaY zeolite, Zeitschrift fur Kristallographie - crystalline materials, vol. 234, no. 7-8, pp. 469-482, doi: 10.1515/zkri-2019-0003.


Title A first principle evaluation of the adsorption mechanism and stability of volatile organic compounds into NaY zeolite
Author(s) Hessou, Etienne P.
Jabraoui, HichamORCID iD for Jabraoui, Hicham orcid.org/0000-0003-1201-8358
Hounguè, M. T. Alice Kpota
Mensah, Jean-Baptiste
Pastore, Mariachiara
Badawi, Michael
Journal name Zeitschrift fur Kristallographie - crystalline materials
Volume number 234
Issue number 7-8
Start page 469
End page 482
Total pages 14
Publisher De Gruyter
Place of publication Berlin, Germany
Publication date 2019-07
ISSN 2194-4946
2196-7105
Keyword(s) Science & Technology
Physical Sciences
Crystallography
adsorption
dispersion
DFT
Faujasite
toluene
tetracholoroethylene
VOC
MOLECULAR-DYNAMICS
FAUJASITE ZEOLITES
IODINE COMPOUNDS
PERIODIC DFT
BENZENE
ALKANES
ALGORITHM
METHANE
Summary © 2019 Walter de Gruyter GmbH, Berlin/Boston 2019. Removal of volatile organic compounds (VOCs) from indoor or outdoor environments is an urgent challenge for the protection of human populations. Inorganic sorbents such as zeolites are a promising solution to tackle this issue. Using dispersion corrected periodic DFT calculations, we have studied the interaction between sodium-exchanged faujasite zeolite and a large set of VOCs including aromatics, oxygenates and chlorinated compounds. The computed interaction energies range from about -25 (methane) to -130 kJ/mol (styrene). Methane is by far the less interacting specie with the NaY zeolite. All other VOCs present interaction energies higher in absolute value than 69 kJ/mol. Most of them show a similar adsorption strength, between -70 and -100 kJ/mol. While the electrostatic interactions are important in the case of oxygenates and acrylonitrile, van der Waals interactions predominate in hydrocarbons and chlorides. By monitoring the variation of molecular bond lengths of the different VOCs before and after adsorption, we have then evaluated the tendency of adsorbate to react and form by-products, since a significant stretching would evidently lead to the activation of the bond. While hydrocarbons, tetrachloroethylene and acrylonitrile seem to be not activated upon adsorption, all oxygenates and 1,1,2-trichloroethane could possibly react once adsorbed.
Language eng
DOI 10.1515/zkri-2019-0003
Indigenous content off
Field of Research 020201 Atomic and Molecular Physics
020304 Thermodynamics and Statistical Physics
030108 Separation Science
030301 Chemical Characterisation of Materials
030307 Theory and Design of Materials
030799 Theoretical and Computational Chemistry not elsewhere classified
HERDC Research category C1 Refereed article in a scholarly journal
Copyright notice ©2019, Walter de Gruyter GmbH
Persistent URL http://hdl.handle.net/10536/DRO/DU:30129847

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