Adsorption of argon on MFI-nanosheets : experiments and simulations

S.K. Schnell, L. Wu, A.J.J. Koekkoek, S. Kjelstrup, E.J.M. Hensen, T.J.H. Vlugt

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Abstract

Argon adsorption on zeolite nanosheets has been studied using molecular simulations and experiments. Zeolite nanosheets are thin sheets of zeolite, with a thickness on the nanometre length scale. Zeolite nanosheets have a large surface area compared to the mass of the zeolite crystal. No part of the zeolite nanosheet can be characterized as bulk zeolite. The pores, channels and cages of the zeolite are still present, so adsorption can take place inside the nanosheet, as well as on the external surface of the zeolite nanosheet. Capillary condensation can take place between parallel zeolite nanosheets, and this can occur at pressures below saturation pressure of the adsorbent. The large space on the external surfaces, as well as void space between surfaces of different nanosheets, can significantly increase the porosity of the system. This results in a different adsorption isotherm compared to the regular bulk zeolite structure, where adsorption on the external surfaces has only a minor contribution to the overall adsorption. In this paper, we develop a simulation model for studying adsorption of argon on the external surface of zeolite nanosheets and between layered zeolite nanosheets. Using molecular simulation, we study the effect of capillary condensation with different distances between the nanosheets. Results from molecular simulations are compared to adsorption isotherms from experiments. The comparison between bulk zeolite and zeolite nanosheets helps to distinguish adsorption on external surfaces from adsorption in the zeolite framework. We find that experimental data can be described using a simple nanosheet model in molecular simulations. In addition, the density profile around the external surface of the zeolite is studied. The density profile across the external surface is calculated, and used to determine the Gibbs surface excess concentration of the gas/zeolite interface.
Original languageEnglish
Pages (from-to)24503-24510
Number of pages8
JournalJournal of Physical Chemistry C
Volume117
Issue number46
DOIs
Publication statusPublished - 2013

Fingerprint

Zeolites
Argon
Nanosheets
argon
Adsorption
adsorption
simulation
Experiments
isotherms
condensation
Adsorption isotherms
porosity
Condensation
profiles
adsorbents
voids
Adsorbents
saturation

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Schnell, S.K. ; Wu, L. ; Koekkoek, A.J.J. ; Kjelstrup, S. ; Hensen, E.J.M. ; Vlugt, T.J.H. / Adsorption of argon on MFI-nanosheets : experiments and simulations. In: Journal of Physical Chemistry C. 2013 ; Vol. 117, No. 46. pp. 24503-24510.
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Adsorption of argon on MFI-nanosheets : experiments and simulations. / Schnell, S.K.; Wu, L.; Koekkoek, A.J.J.; Kjelstrup, S.; Hensen, E.J.M.; Vlugt, T.J.H.

In: Journal of Physical Chemistry C, Vol. 117, No. 46, 2013, p. 24503-24510.

Research output: Contribution to journalArticleAcademicpeer-review

TY - JOUR

T1 - Adsorption of argon on MFI-nanosheets : experiments and simulations

AU - Schnell, S.K.

AU - Wu, L.

AU - Koekkoek, A.J.J.

AU - Kjelstrup, S.

AU - Hensen, E.J.M.

AU - Vlugt, T.J.H.

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N2 - Argon adsorption on zeolite nanosheets has been studied using molecular simulations and experiments. Zeolite nanosheets are thin sheets of zeolite, with a thickness on the nanometre length scale. Zeolite nanosheets have a large surface area compared to the mass of the zeolite crystal. No part of the zeolite nanosheet can be characterized as bulk zeolite. The pores, channels and cages of the zeolite are still present, so adsorption can take place inside the nanosheet, as well as on the external surface of the zeolite nanosheet. Capillary condensation can take place between parallel zeolite nanosheets, and this can occur at pressures below saturation pressure of the adsorbent. The large space on the external surfaces, as well as void space between surfaces of different nanosheets, can significantly increase the porosity of the system. This results in a different adsorption isotherm compared to the regular bulk zeolite structure, where adsorption on the external surfaces has only a minor contribution to the overall adsorption. In this paper, we develop a simulation model for studying adsorption of argon on the external surface of zeolite nanosheets and between layered zeolite nanosheets. Using molecular simulation, we study the effect of capillary condensation with different distances between the nanosheets. Results from molecular simulations are compared to adsorption isotherms from experiments. The comparison between bulk zeolite and zeolite nanosheets helps to distinguish adsorption on external surfaces from adsorption in the zeolite framework. We find that experimental data can be described using a simple nanosheet model in molecular simulations. In addition, the density profile around the external surface of the zeolite is studied. The density profile across the external surface is calculated, and used to determine the Gibbs surface excess concentration of the gas/zeolite interface.

AB - Argon adsorption on zeolite nanosheets has been studied using molecular simulations and experiments. Zeolite nanosheets are thin sheets of zeolite, with a thickness on the nanometre length scale. Zeolite nanosheets have a large surface area compared to the mass of the zeolite crystal. No part of the zeolite nanosheet can be characterized as bulk zeolite. The pores, channels and cages of the zeolite are still present, so adsorption can take place inside the nanosheet, as well as on the external surface of the zeolite nanosheet. Capillary condensation can take place between parallel zeolite nanosheets, and this can occur at pressures below saturation pressure of the adsorbent. The large space on the external surfaces, as well as void space between surfaces of different nanosheets, can significantly increase the porosity of the system. This results in a different adsorption isotherm compared to the regular bulk zeolite structure, where adsorption on the external surfaces has only a minor contribution to the overall adsorption. In this paper, we develop a simulation model for studying adsorption of argon on the external surface of zeolite nanosheets and between layered zeolite nanosheets. Using molecular simulation, we study the effect of capillary condensation with different distances between the nanosheets. Results from molecular simulations are compared to adsorption isotherms from experiments. The comparison between bulk zeolite and zeolite nanosheets helps to distinguish adsorption on external surfaces from adsorption in the zeolite framework. We find that experimental data can be described using a simple nanosheet model in molecular simulations. In addition, the density profile around the external surface of the zeolite is studied. The density profile across the external surface is calculated, and used to determine the Gibbs surface excess concentration of the gas/zeolite interface.

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DO - 10.1021/jp409316a

M3 - Article

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SP - 24503

EP - 24510

JO - Journal of Physical Chemistry C

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SN - 1932-7455

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ER -