Scientific Work Packages

  1. Synthesis and methods of defect engineering
    Defective or fragmented linkers (lacking a ligating group or bearing weaker ligator; even simply monodentate carboxylates) or other metal ions than the parent ones will be employed during MOF synthesis and which will yield defective linker doped networks or metal ion substituted networks.

  2. Experimental characterisation of structure, defects and disorder
    A unique set of complementary materials characterization (spectroscopic, microscopic, diffraction, scattering and calorimetric) methods will be utilized within the consortium for the research of MOFs and for the training of ESRs

  3. Theoretical modelling and materials simulations
    Force Field (MM, molecular modelling) techniques combined with ab-initio quantum chemical calculations (DFT) leading to tailored QM/MM methods will be developed and calculations will be performed for local (point) defects in the volume (as reactive and/or adsorption centres), in order to interpret/predict spectroscopic data, sorption behaviour and reactivity, and as well for understanding correlation of such defects and long range disorders in MOFs.

  4. Applications and Benchmarking of MOF Materials
    Evaluation of DEFNET materials for applications in catalysis, separation and benchmarking will be done against the zeolites. Gas sorption and separation applications based on the defect engineered MOFs will be studied.