Project R-6940

Elucidating the role of 1-dimensional metal-oxide chains in the physical and chemical properties of porous metal-organic frameworks by means of density functional theory calculations. (Research)

Metal-organic frameworks (MOFs) are nanoporous materials consisting of metal clusters linked by organic molecules. The possible variation of these building blocks provides great opportunities for focussed design, demanding detailed insights in the role they play in the MOFs' overall properties. Atomic scale modelling provides a powerful tool for the investigation of the role these separate building blocks play. I will investigate this role, in close collaboration with experimental researchers, for the metal-oxide chains in porous MOFs. The impact of changing the metal will be investigated through a systematic study of the variation of the physical and chemical properties of the MOFs. Focus will go to (1) the magnetic ordering of the metal centers, (2) the flexibility of the porous MOFs, and (3) the presence of Jahn-Teller distortions in the metal oxide chains. These aspects will be investigated for both mono- and bimetallic variants of the MIL-53 like MOFs: MIL-47/53, DUT-4/5, and COMOC-1/2. The proposed first principles systematic study of these MOFs will be validated through experimental collaborations focussing on magnetic and structural properties. This synergy will lead to a more fundamental understanding of the magnetic behaviour and flexibility in MOFs, and will allow for the design of bimetallic MOFs with desired magnetic and structural properties.

01 March 2016 - 26 October 2017