WP 3. Design and Validation of Redox Reactions in MOFs

Objectives: (i) selection of MOFs components: nodes and linkers; (ii) design of model MOFs with different architecture; (iii) modelling of the intercalation/deintercalation processes of alkali ions in MOFs; synthesis and testing of the most promising models. Tasks and justification: (i) to predict and validate a new class of materials with colossal intercalation properties; (ii) to investigate the mechanism of the redox reactions in MOFs; (iii) to quantify numerically some electrochemical characteristics of the new material.

Task 3.1. Elaboration of computational protocol for estimation of the electrochemical potential of a set of organic ligands containing fragments capable of easy reversible redox interactions with alkali ions.

Task 3.2. Design of MOFs from a set of TM ions with variable oxidation state and organic ligand prone to redox reactions. Structural characterization of the MOFs.

Task 3.3. Modelling the processes of intercalation/deintercalation of alkali ions and assessment of the structural and electronic changes occurring in the MOFs.

Task 3.4. Validation of the intercalation properties of the predicted MOFs: synthesis, structure characterization and electrochemical determination of the intercalation capacity.

Task 3.5. Experimental assessing of redox centres in MOFs by EPR

Milestones for WP3: (i) selection of most suitable MOF components; (ii) assembly and structural characterization of MOFs; (iii) computational and electrochemical evaluation of the intercalation capacity

Main result of WP3: (i) design and validation of new non-ionic material capable of massive intercalation of alkali ions; (ii) acquisition of new knowledge on the mechanism of redox processes in hybrid materials.

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