English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  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

Basic

show hide
Item Permalink: http://hdl.handle.net/21.11116/0000-0006-3E5C-F Version Permalink: http://hdl.handle.net/21.11116/0000-0006-3E5D-E
Genre: Journal Article

Files

show Files
hide Files
:
Article.pdf (Publisher version), 2MB
Name:
Article.pdf
Description:
-
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
-
Copyright Info:
-

Locators

show

Creators

show
hide
 Creators:
Sahoo, Sudhir K., Author
Heske, Julian1, Author              
Azadi, Sam, Author
Zhang, Zhenzhe, Author
Tarakina, Nadezda V.2, Author              
Oschatz, Martin3, Author              
Khaliullin, Rustam Z., Author
Antonietti, Markus1, Author              
Kühne, Thomas D., Author
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              

Content

show
hide
Free keywords: Porous materials; Theoretical chemistry; Two-dimensional materials
 Abstract: 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

show
hide
Language(s): eng - English
 Dates: 2020-04-022020
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
 Identifiers: DOI: 10.1038/s41598-020-62638-z
Other: OA Liste?
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Scientific Reports
  Abbreviation : Sci. Rep.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: London, UK : Nature Publishing Group
Pages: - Volume / Issue: 10 Sequence Number: 5832 Start / End Page: - Identifier: ISSN: 2045-2322