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Combining Theory and Experiments To Study the Influence of Gas Sorption on the Conductivity Properties of Metal–Organic Frameworks

Title data

Muschielok, Christoph ; Reiner, Alexander ; Röß-Ohlenroth, Richard ; Kalytta-Mewes, Andreas ; Volkmer, Dirk ; Wixforth, Achim ; Oberhofer, Harald:
Combining Theory and Experiments To Study the Influence of Gas Sorption on the Conductivity Properties of Metal–Organic Frameworks.
In: ACS Applied Materials & Interfaces. Vol. 14 (2022) Issue 29 . - pp. 33662-33674.
ISSN 1944-8252
DOI: https://doi.org/10.1021/acsami.2c05127

Project information

Project financing: Andere
Augsburg Centre for Innovative Technologies ACIT
Nanoinitiative München NIM

Abstract in another language

With a view on adding to their use in trace gas sensing, we perform a combined experimental and theoretical study of the change of the conductivity of a metal organic framework (iron (1,2,3)-triazolate, Fe(ta)2) with the uptake of chemically inert gases. To align our first-principles calculations with experimental measurements, we perform an ensemble average over different microscopic arrangements of the gas molecules in the pores of the metal–organic framework (MOF). Up to the experimentally reachable limit of gas uptake, we find a good agreement between both approaches. Thus, we can employ theory to further interpret our experimental results in terms of changes to the parameters of the Bardeen–Shockley band theory, electron–phonon coupling (in the form of the deformation potential), bulk modulus, and carrier effective mass. We find the first of these to be most strongly influenced through the gas uptake. Furthermore, we find the changes to the deformation potential to strongly depend on the individual microscopic arrangements of molecules in the pores of the MOF. This hints at a possible synthetic engineering of the material, e.g., by closing off certain pores, for a stronger, more interpretable electric response upon gas sorption.

Further data

Item Type: Article in a journal
Refereed: Yes
Institutions of the University: Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Chair Theoretical Physics VII - Computational Materials Design (BayBatt)
Research Institutions > Research Centres > Bayerisches Zentrum für Batterietechnik - BayBatt
Result of work at the UBT: No
DDC Subjects: 500 Science > 530 Physics
500 Science > 540 Chemistry
Date Deposited: 26 Aug 2022 05:19
Last Modified: 26 Aug 2022 05:19
URI: https://eref.uni-bayreuth.de/id/eprint/71687