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Insights on the adsorption behavior of aromatics in MIL-47 and MIL-53 from a theoretical perspective

Matthias Vandichel UGent, Jeroen Van der Mynsbrugge UGent, Toon Verstraelen UGent, Michael Maes, Luc Alaerts, Dirk De Vos, Michel Waroquier UGent and Veronique Van Speybroeck UGent (2010) Netherlands Catalysis and Chemistry Conference, 11th, Abstracts. p.161-161
abstract
Recently, the spectrum of nanoporous materials like zeolites and zeotype structures has been further expanded through the discovery of a new class of hybrid porous solids [1, 2]. Those materials, nowadays also known as metal organic frameworks or MOFs, consist of both inorganic and organic moieties. Certain MOFs exhibit a very interesting adsorption and even catalytic behavior. Within this contribution, we will mainly focus on adsorption and separation of aromatic species in MIL-47 and MIL-53 [3, 4, 5]. Some of the presenting authors reported for first time on the successful use of MOFs as selective adsorbents for the extremely difficult and industrially relevant separations of para-xylene versus meta-xylene and para-xylene versus ethylbenzene [3]. Their study focuses on the MIL-47, which was first synthesized by Barthelet [4]. This separation behavior of MIL-47 could be better understood with adsorption studies [3, 5]. The packing of each C8-pair will be discussed on the basis of the interactions between those two aromatic compounds and MIL-47 [3]. In order to unravel the interaction between the guest molecules and the lattice, periodic Density Functional Theory calculations have been conducted. The DFT calculations were corrected for dispersion interaction [6] to include the long-range attractive forces. It seems that pi-pi stacking energies between pairs of aromatics but also with the walls of the MOF are crucial for the packing behavior in the pores.
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author
organization
year
type
conference
publication status
published
subject
in
Netherlands Catalysis and Chemistry Conference, 11th, Abstracts
pages
161 - 161
conference name
11th Netherlands Catalysis and Chemistry Conference (NCCC-XI)
conference location
Noordwijkerhout, The Netherlands
conference start
2010-03-01
conference end
2010-03-03
language
English
UGent publication?
yes
classification
C3
copyright statement
I have retained and own the full copyright for this publication
id
873132
handle
http://hdl.handle.net/1854/LU-873132
date created
2010-02-22 12:53:12
date last changed
2010-04-09 11:20:16
@inproceedings{873132,
  abstract     = {Recently, the spectrum of nanoporous materials like zeolites and zeotype structures has been further expanded through the discovery of a new class of hybrid porous solids [1, 2]. Those materials, nowadays also known as metal organic frameworks or MOFs, consist of both inorganic and organic moieties. Certain MOFs exhibit a very interesting adsorption and even catalytic behavior.

Within this contribution, we will mainly focus on adsorption and separation of aromatic species in MIL-47 and MIL-53 [3, 4, 5].  Some of the presenting authors reported for first time on the successful use of MOFs as selective adsorbents for the extremely difficult and industrially relevant separations of para-xylene versus meta-xylene and para-xylene versus ethylbenzene [3]. Their study focuses on the MIL-47, which was first synthesized by Barthelet [4]. This separation behavior of MIL-47 could be better understood with adsorption studies [3, 5]. The packing of each C8-pair will be discussed on the basis of the interactions between those two aromatic compounds and MIL-47 [3]. In order to unravel the interaction between the guest molecules and the lattice, periodic Density Functional Theory calculations have been conducted. The DFT calculations were corrected for dispersion interaction [6] to include the long-range attractive forces. It seems that pi-pi stacking energies between pairs of aromatics but also with the walls of the MOF are crucial for the packing behavior in the pores.},
  author       = {Vandichel, Matthias and Van der Mynsbrugge, Jeroen and Verstraelen, Toon and Maes, Michael  and Alaerts, Luc  and De Vos, Dirk  and Waroquier, Michel and Van Speybroeck, Veronique},
  booktitle    = {Netherlands Catalysis and Chemistry Conference, 11th, Abstracts},
  language     = {eng},
  location     = {Noordwijkerhout, The Netherlands},
  pages        = {161--161},
  title        = {Insights on the adsorption behavior of aromatics in MIL-47 and MIL-53 from a theoretical perspective},
  year         = {2010},
}

Chicago
Vandichel, Matthias, Jeroen Van der Mynsbrugge, Toon Verstraelen, Michael Maes, Luc Alaerts, Dirk De Vos, Michel Waroquier, and Veronique Van Speybroeck. 2010. “Insights on the Adsorption Behavior of Aromatics in MIL-47 and MIL-53 from a Theoretical Perspective.” In Netherlands Catalysis and Chemistry Conference, 11th, Abstracts, 161–161.
APA
Vandichel, M., Van der Mynsbrugge, J., Verstraelen, T., Maes, M., Alaerts, L., De Vos, D., Waroquier, M., et al. (2010). Insights on the adsorption behavior of aromatics in MIL-47 and MIL-53 from a theoretical perspective. Netherlands Catalysis and Chemistry Conference, 11th, Abstracts (pp. 161–161). Presented at the 11th Netherlands Catalysis and Chemistry Conference (NCCC-XI).
Vancouver
1.
Vandichel M, Van der Mynsbrugge J, Verstraelen T, Maes M, Alaerts L, De Vos D, et al. Insights on the adsorption behavior of aromatics in MIL-47 and MIL-53 from a theoretical perspective. Netherlands Catalysis and Chemistry Conference, 11th, Abstracts. 2010. p. 161–161.
MLA
Vandichel, Matthias, Jeroen Van der Mynsbrugge, Toon Verstraelen, et al. “Insights on the Adsorption Behavior of Aromatics in MIL-47 and MIL-53 from a Theoretical Perspective.” Netherlands Catalysis and Chemistry Conference, 11th, Abstracts. 2010. 161–161. Print.