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Water and small organic molecules as probes for geometric confinement in well-ordered mesoporous carbon materials

Xu, Yeping ; Watermann, Tobias ; Limbach, Hans-Heinrich ; Gutmann, Torsten ; Sebastiani, Daniel ; Buntkowsky, Gerd (2021)
Water and small organic molecules as probes for geometric confinement in well-ordered mesoporous carbon materials.
In: Physical Chemistry Chemical Physics (PCCP), 2020, 16 (20)
doi: 10.26083/tuprints-00018898
Article, Secondary publication, Publisher's Version

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Item Type: Article
Type of entry: Secondary publication
Title: Water and small organic molecules as probes for geometric confinement in well-ordered mesoporous carbon materials
Language: English
Date: 2021
Place of Publication: Darmstadt
Year of primary publication: 2020
Publisher: Royal Society of Chemistry (RSC)
Journal or Publication Title: Physical Chemistry Chemical Physics (PCCP)
Volume of the journal: 16
Issue Number: 20
Collation: 10 Seiten
DOI: 10.26083/tuprints-00018898
Corresponding Links:
Origin: Secondary publication service
Abstract:

Mesoporous carbon materials were synthesized employing polymers and silica gels as structure directing templates. The basic physico-chemical properties of the synthetic mesoporous materials were characterized by ¹H and ¹³C MAS solid-state NMR, X-ray diffraction, transmission electron microscopy (TEM) and nitrogen adsorption measurements. The confinement effects on small guest molecules such as water, benzene and pyridine and their interactions with the pore surface were probed by a combination of variable temperature ¹H-MAS NMR and quantum chemical calculations of the magnetic shielding effect of the surface on the solvent molecules. The interactions of the guest molecules depend strongly on the carbonization temperature and the pathway of the synthesis. All the guest-molecules, water, benzene and pyridine, exhibited high-field shifts by the interaction with the surface of carbon materials. The geometric confinement imposed by the surface causes a strong depression of the melting point of the surface phase of water and benzene. The theoretical calculation of ¹H NICS maps shows that the observed proton chemical shifts towards high-field values can be explained as the result of electronic ring currents localized in aromatic groups on the surface. The dependence on the distance between the proton and the aromatic surface can be exploited to estimate the average diameter of the confinement structures.

Status: Publisher's Version
URN: urn:nbn:de:tuda-tuprints-188983
Classification DDC: 500 Science and mathematics > 530 Physics
500 Science and mathematics > 540 Chemistry
Divisions: 07 Department of Chemistry > Eduard Zintl-Institut > Physical Chemistry
Date Deposited: 02 Jul 2021 12:39
Last Modified: 03 Aug 2023 11:06
URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/18898
PPN: 510078702
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