Deutsch
 
Hilfe Datenschutzhinweis Impressum
  DetailsucheBrowse

Datensatz

DATENSATZ AKTIONENEXPORT
  On the possibility of helium adsorption in nitrogen doped graphitic materials

Sahoo, S. K., Heske, J., Azadi, S., Zhang, Z., Tarakina, N. V., Oschatz, M., et al. (2020). On the possibility of helium adsorption in nitrogen doped graphitic materials. Scientific Reports, 10: 5832. doi:10.1038/s41598-020-62638-z.

Item is

Basisdaten

einblenden: ausblenden:
Genre: Zeitschriftenartikel

Dateien

einblenden: Dateien
ausblenden: Dateien
:
Article.pdf (Verlagsversion), 2MB
Name:
Article.pdf
Beschreibung:
-
OA-Status:
Gold
Sichtbarkeit:
Öffentlich
MIME-Typ / Prüfsumme:
application/pdf / [MD5]
Technische Metadaten:
Copyright Datum:
-
Copyright Info:
-

Externe Referenzen

einblenden:

Urheber

einblenden:
ausblenden:
 Urheber:
Sahoo, Sudhir K., Autor
Heske, Julian1, Autor                 
Azadi, Sam, Autor
Zhang, Zhenzhe, Autor
Tarakina, Nadezda V.2, Autor           
Oschatz, Martin3, Autor           
Khaliullin, Rustam Z., Autor
Antonietti, Markus1, Autor           
Kühne, Thomas D., Autor
Affiliations:
1Markus Antonietti, Kolloidchemie, Max Planck Institute of Colloids and Interfaces, Max Planck Society, ou_1863321              
2Nadezda V. Tarakina, Kolloidchemie, Max Planck Institute of Colloids and Interfaces, Max Planck Society, ou_2522693              
3Martin Oschatz, Kolloidchemie, Max Planck Institute of Colloids and Interfaces, Max Planck Society, ou_2364733              

Inhalt

einblenden:
ausblenden:
Schlagwörter: Porous materials; Theoretical chemistry; Two-dimensional materials
 Zusammenfassung: The potassium salt of polyheptazine imide (K–PHI) is a promising photocatalyst for various chemical reactions. From powder X–ray diffraction data an idealized structural model of K–PHI has been derived. Using atomic coordinates of this model we defined an energetically optimized K–PHI structure, in which the K ions are present in the pore and between the PHI–planes. The distance between the anion framework and K+ resembles a frustrated Lewis pair-like structure, which we denote as frustrated Coulomb pair that results in an interesting adsorption environment for otherwise non-adsorbing, non-polar gas molecules. We demonstrate that even helium (He) gas molecules, which are known to have the lowest boiling point and the lowest intermolecular interactions, can be adsorbed in this polarized environment with an adsorption energy of  − 4.6 kJ mol−1 per He atom. The interaction between He atoms and K–PHI is partially originating from charge transfer, as disclosed by our energy decomposition analysis based on absolutely localized molecular orbitals. Due to very small charge transfer interactions, He gas adsorption saturates at 8 at%, which however can be subject to further improvement by cation variation.

Details

einblenden:
ausblenden:
Sprache(n): eng - English
 Datum: 2020-04-022020
 Publikationsstatus: Erschienen
 Seiten: -
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: -
 Identifikatoren: DOI: 10.1038/s41598-020-62638-z
Anderer: OA Liste?
 Art des Abschluß: -

Veranstaltung

einblenden:

Entscheidung

einblenden:

Projektinformation

einblenden:

Quelle 1

einblenden:
ausblenden:
Titel: Scientific Reports
  Kurztitel : Sci. Rep.
Genre der Quelle: Zeitschrift
 Urheber:
Affiliations:
Ort, Verlag, Ausgabe: London, UK : Nature Publishing Group
Seiten: - Band / Heft: 10 Artikelnummer: 5832 Start- / Endseite: - Identifikator: ISSN: 2045-2322