Phonon-Related Properties in Metal-Organic Frameworks from First Principles

Kamencek, T. (Speaker), Wieser, S. (Contributor), Natalia Bedoya-Martínez (Contributor), Zojer, E. (Contributor)

Activity: Talk or presentationTalk at conference or symposiumScience to science

Description

Metal-organic frameworks (MOFs) are crystals consisting of metal-
lic and organic constituents, which form open and porous structures.
These materials have been extensively studied during the last years due
to their numerous possible applications exploiting the large amount of
internal surface area (e.g. catalysis, storage, capture and separation of
gases). Phonon-related properties of MOFs, despite their importance
for describing practically relevant quantities as thermal conductivity
or thermal expansion, are still largely unexplored. Moreover, the huge
number of building blocks and ways of connecting them to assemble a
MOF opens the possibility to design materials with tailor-made prop-
erties. This calls for developing an in-depth understanding of phonons
and phonon-related properties in MOFs. Therefore, we studied the in-
fluences of different constituents on the (an)harmonic phonon proper-
ties by means of atomistic simulations. Starting from MOF-5 we have
systematically varied metallic nodes and organic linkers in order to de-
duce reliable structure-to -property relationships for phonon properties
in MOFs. Our simulations have been performed in the framework of
density functional tight binding theory with a focus on predicting elas-
tic constants, phonon dispersions relations, and deduced quantities.
Period1 Apr 2019
Event title2019 DPG-Frühjahrstagung
Event typeConference
LocationRegensburg, Germany, Bavaria
Degree of RecognitionInternational

Fields of Expertise

  • Advanced Materials Science